GENERAL INFO

Title: 000118411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 N 2 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: -1182.83004841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3435 -1.8852 -0.9263 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6575 -132.3003 -160.0425 4.7586 -8.2260 -4.1127

JOB |

Energies

Energy Value Units
SCF Done: -1182.83000240 Eh
Zero-point correction 0.347888 Eh
Thermal correction to Energy 0.370264 Eh
Thermal correction to Enthalpy 0.371208 Eh
Thermal correction to Gibbs Free Energy 0.296109 Eh
Sum of electronic and zero-point Energies -1182.482114 Eh
Sum of electronic and thermal Energies -1182.459738 Eh
Sum of electronic and thermal Enthalpies -1182.458794 Eh
Sum of electronic and thermal Free Energies -1182.533893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3006 1.9132 -1.0181 3.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0099 -132.3798 -160.3985 5.5728 7.9211 2.3620

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