GENERAL INFO

Title: 000164694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -686.435101707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9125 -0.3769 2.9886 3.5681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3627 -94.5701 -86.5924 -8.1452 3.4452 -0.5741

JOB |

Energies

Energy Value Units
SCF Done: -686.435122530 Eh
Zero-point correction 0.221010 Eh
Thermal correction to Energy 0.234499 Eh
Thermal correction to Enthalpy 0.235443 Eh
Thermal correction to Gibbs Free Energy 0.181136 Eh
Sum of electronic and zero-point Energies -686.214112 Eh
Sum of electronic and thermal Energies -686.200624 Eh
Sum of electronic and thermal Enthalpies -686.199680 Eh
Sum of electronic and thermal Free Energies -686.253987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0365 -2.6990 1.1402 3.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8995 -88.1665 -93.5568 -7.1526 -3.5455 -3.8221

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