GENERAL INFO

Title: fenpicoxamid_CONF571_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424241
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C31H38N2O11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2141.91002338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1987 -1.3307 -3.7016 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4352 -260.2130 -261.3099 4.3003 -2.3150 2.6190

JOB |

Energies

Energy Value Units
SCF Done: -2141.91002338 Eh
Zero-point correction 0.666979 Eh
Thermal correction to Energy 0.710855 Eh
Thermal correction to Enthalpy 0.711799 Eh
Thermal correction to Gibbs Free Energy 0.581753 Eh
Sum of electronic and zero-point Energies -2141.243044 Eh
Sum of electronic and thermal Energies -2141.199168 Eh
Sum of electronic and thermal Enthalpies -2141.198224 Eh
Sum of electronic and thermal Free Energies -2141.328270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1987 -1.3307 -3.7016 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4352 -260.2130 -261.3099 4.3003 -2.3150 2.6189

JOB |

Energies

Energy Value Units
SCF Done: -2141.91002338 Eh

Energy Value Units
HF -2141.9100234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1987 -1.3307 -3.7016 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4352 -260.2130 -261.3099 4.3003 -2.3150 2.6189

JOB |

Energies

Energy Value Units
SCF Done: -2141.91002338 Eh

Energy Value Units
HF -2141.9100234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1987 -1.3307 -3.7016 4.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4352 -260.2130 -261.3099 4.3003 -2.3150 2.6189

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2142.05707858 Eh

Energy Value Units
HF -2142.0570786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0591 -1.1913 -3.5906 4.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6729 -259.5865 -260.7480 5.1463 -1.7470 2.4907

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