GENERAL INFO

Title: 000152588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98657
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: -1182.80640901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3879 0.8351 -1.4070 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6047 -139.6440 -149.3451 -6.9679 2.2110 -9.7157

JOB |

Energies

Energy Value Units
SCF Done: -1182.80635284 Eh
Zero-point correction 0.347486 Eh
Thermal correction to Energy 0.370308 Eh
Thermal correction to Enthalpy 0.371252 Eh
Thermal correction to Gibbs Free Energy 0.292826 Eh
Sum of electronic and zero-point Energies -1182.458867 Eh
Sum of electronic and thermal Energies -1182.436045 Eh
Sum of electronic and thermal Enthalpies -1182.435101 Eh
Sum of electronic and thermal Free Energies -1182.513527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3414 -1.6793 0.4097 3.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2366 -134.6002 -155.7888 8.6685 1.5833 -0.4091

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