GENERAL INFO

Title: 000025021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -857.564843289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0238 0.9166 -0.1466 4.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4544 -115.7520 -113.0023 -4.9294 -3.6663 -0.1169

JOB |

Energies

Energy Value Units
SCF Done: -857.564854325 Eh
Zero-point correction 0.225543 Eh
Thermal correction to Energy 0.240585 Eh
Thermal correction to Enthalpy 0.241530 Eh
Thermal correction to Gibbs Free Energy 0.183799 Eh
Sum of electronic and zero-point Energies -857.339311 Eh
Sum of electronic and thermal Energies -857.324269 Eh
Sum of electronic and thermal Enthalpies -857.323325 Eh
Sum of electronic and thermal Free Energies -857.381056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0433 -0.8383 0.0144 4.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1563 -115.7642 -113.2139 6.5229 0.0321 -0.0269

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