GENERAL INFO

Title: Chromafenozide_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344629
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
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: -1268.22662611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0404 -0.6684 -2.7687 6.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0457 -165.3079 -173.6112 3.0387 -8.5050 2.0223

JOB |

Energies

Energy Value Units
SCF Done: -1268.22662611 Eh
Zero-point correction 0.497545 Eh
Thermal correction to Energy 0.525791 Eh
Thermal correction to Enthalpy 0.526735 Eh
Thermal correction to Gibbs Free Energy 0.437649 Eh
Sum of electronic and zero-point Energies -1267.729082 Eh
Sum of electronic and thermal Energies -1267.700835 Eh
Sum of electronic and thermal Enthalpies -1267.699891 Eh
Sum of electronic and thermal Free Energies -1267.788977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0404 -0.6684 -2.7687 6.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0457 -165.3079 -173.6112 3.0387 -8.5050 2.0223

JOB |

Energies

Energy Value Units
SCF Done: -1268.22662611 Eh

Energy Value Units
HF -1268.2266261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0404 -0.6684 -2.7687 6.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0457 -165.3079 -173.6112 3.0387 -8.5050 2.0223

JOB |

Energies

Energy Value Units
SCF Done: -1268.22662611 Eh

Energy Value Units
HF -1268.2266261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0404 -0.6684 -2.7687 6.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0457 -165.3079 -173.6112 3.0387 -8.5050 2.0223

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.31178206 Eh

Energy Value Units
HF -1268.3117821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9769 -0.5850 -2.7421 6.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8668 -165.3079 -173.2989 2.8524 -8.2222 2.0739

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