GENERAL INFO

Title: 000180903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 N 2 O 2
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: -1186.12947978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6858 -0.9072 -0.6602 4.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9899 -170.3158 -154.4798 -8.5431 -9.3790 -4.8864

JOB |

Energies

Energy Value Units
SCF Done: -1186.12941040 Eh
Zero-point correction 0.398484 Eh
Thermal correction to Energy 0.421739 Eh
Thermal correction to Enthalpy 0.422683 Eh
Thermal correction to Gibbs Free Energy 0.344525 Eh
Sum of electronic and zero-point Energies -1185.730927 Eh
Sum of electronic and thermal Energies -1185.707672 Eh
Sum of electronic and thermal Enthalpies -1185.706728 Eh
Sum of electronic and thermal Free Energies -1185.784885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5164 1.5352 -0.6767 4.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9975 -159.1227 -167.4009 7.3247 -4.7301 7.5390

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