GENERAL INFO

Title: 000153074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 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: -1126.33137761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0130 -0.7130 -1.6045 3.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5327 -126.9085 -149.8321 -16.4693 -11.1168 -6.2802

JOB |

Energies

Energy Value Units
SCF Done: -1126.33141705 Eh
Zero-point correction 0.308087 Eh
Thermal correction to Energy 0.329102 Eh
Thermal correction to Enthalpy 0.330046 Eh
Thermal correction to Gibbs Free Energy 0.256909 Eh
Sum of electronic and zero-point Energies -1126.023330 Eh
Sum of electronic and thermal Energies -1126.002315 Eh
Sum of electronic and thermal Enthalpies -1126.001371 Eh
Sum of electronic and thermal Free Energies -1126.074508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1534 0.5301 1.3914 3.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2296 -127.2797 -148.2887 15.8279 13.1791 0.1742

Report data Creative Commons License
This HTML file Creative Commons License