GENERAL INFO

Title: fenpicoxamid_CONF259_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237176
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: -2141.91078858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9538 -1.0492 4.3130 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5722 -254.0356 -271.8624 9.8043 -1.2608 -0.1597

JOB |

Energies

Energy Value Units
SCF Done: -2141.91078858 Eh
Zero-point correction 0.667172 Eh
Thermal correction to Energy 0.710796 Eh
Thermal correction to Enthalpy 0.711740 Eh
Thermal correction to Gibbs Free Energy 0.585280 Eh
Sum of electronic and zero-point Energies -2141.243617 Eh
Sum of electronic and thermal Energies -2141.199993 Eh
Sum of electronic and thermal Enthalpies -2141.199048 Eh
Sum of electronic and thermal Free Energies -2141.325509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9538 -1.0492 4.3130 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5722 -254.0356 -271.8624 9.8043 -1.2608 -0.1597

JOB |

Energies

Energy Value Units
SCF Done: -2141.91078858 Eh

Energy Value Units
HF -2141.9107886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9538 -1.0492 4.3130 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5722 -254.0356 -271.8624 9.8043 -1.2608 -0.1597

JOB |

Energies

Energy Value Units
SCF Done: -2141.91078858 Eh

Energy Value Units
HF -2141.9107886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9538 -1.0492 4.3130 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5722 -254.0356 -271.8624 9.8043 -1.2608 -0.1597

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2142.05788197 Eh

Energy Value Units
HF -2142.057882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8373 -0.9437 4.1305 5.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9941 -253.6275 -270.7734 9.1612 -0.1488 0.0019

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