GENERAL INFO

Title: 000080913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1242.30485587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1131 -0.5652 -0.7804 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2805 -122.4226 -140.9173 -4.2638 3.8582 -3.0035

JOB |

Energies

Energy Value Units
SCF Done: -1242.30481278 Eh
Zero-point correction 0.374422 Eh
Thermal correction to Energy 0.399640 Eh
Thermal correction to Enthalpy 0.400584 Eh
Thermal correction to Gibbs Free Energy 0.318454 Eh
Sum of electronic and zero-point Energies -1241.930391 Eh
Sum of electronic and thermal Energies -1241.905173 Eh
Sum of electronic and thermal Enthalpies -1241.904229 Eh
Sum of electronic and thermal Free Energies -1241.986359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8523 -1.0850 -1.0697 3.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4792 -119.8939 -141.2825 -12.4257 3.2885 -0.1405

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