GENERAL INFO

Title: 000003294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -819.438262585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8561 2.9424 -0.3019 9.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4196 -104.0139 -106.0917 -9.4913 -0.7477 0.1593

JOB |

Energies

Energy Value Units
SCF Done: -819.438261388 Eh
Zero-point correction 0.216493 Eh
Thermal correction to Energy 0.231281 Eh
Thermal correction to Enthalpy 0.232226 Eh
Thermal correction to Gibbs Free Energy 0.174430 Eh
Sum of electronic and zero-point Energies -819.221769 Eh
Sum of electronic and thermal Energies -819.206980 Eh
Sum of electronic and thermal Enthalpies -819.206036 Eh
Sum of electronic and thermal Free Energies -819.263832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8313 3.0308 0.0037 9.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6192 -104.0066 -106.1398 9.6142 0.0117 -0.0080

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