GENERAL INFO

Title: 000169339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -648.331418895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9673 2.0472 -0.1788 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9687 -71.6390 -91.4490 14.2544 0.2261 0.1688

JOB |

Energies

Energy Value Units
SCF Done: -648.331419822 Eh
Zero-point correction 0.215506 Eh
Thermal correction to Energy 0.227846 Eh
Thermal correction to Enthalpy 0.228790 Eh
Thermal correction to Gibbs Free Energy 0.177193 Eh
Sum of electronic and zero-point Energies -648.115914 Eh
Sum of electronic and thermal Energies -648.103574 Eh
Sum of electronic and thermal Enthalpies -648.102630 Eh
Sum of electronic and thermal Free Energies -648.154227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0473 -1.9258 0.1822 3.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0925 -72.9189 -91.4528 -15.0603 -0.2718 0.1622

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