GENERAL INFO

Title: 000169640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 1
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: -707.273622601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5517 -1.5019 -3.2505 3.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5536 -88.6611 -103.1710 -5.7114 0.6990 -10.9464

JOB |

Energies

Energy Value Units
SCF Done: -707.273632857 Eh
Zero-point correction 0.217477 Eh
Thermal correction to Energy 0.230394 Eh
Thermal correction to Enthalpy 0.231339 Eh
Thermal correction to Gibbs Free Energy 0.178158 Eh
Sum of electronic and zero-point Energies -707.056156 Eh
Sum of electronic and thermal Energies -707.043238 Eh
Sum of electronic and thermal Enthalpies -707.042294 Eh
Sum of electronic and thermal Free Energies -707.095475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6390 -1.4468 3.2326 3.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1171 -88.1014 -104.0413 5.8092 0.1091 10.1010

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