GENERAL INFO

Title: 000040930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 1 O 3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1166.77300958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8862 -0.6269 -0.1089 3.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1880 -126.7996 -140.9076 -2.2948 -1.2227 15.4321

JOB |

Energies

Energy Value Units
SCF Done: -1166.77299903 Eh
Zero-point correction 0.359642 Eh
Thermal correction to Energy 0.382614 Eh
Thermal correction to Enthalpy 0.383558 Eh
Thermal correction to Gibbs Free Energy 0.304833 Eh
Sum of electronic and zero-point Energies -1166.413357 Eh
Sum of electronic and thermal Energies -1166.390385 Eh
Sum of electronic and thermal Enthalpies -1166.389441 Eh
Sum of electronic and thermal Free Energies -1166.468166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8274 -0.7686 0.5250 3.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1109 -122.0998 -146.7264 5.8379 -5.2661 -11.2900

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