GENERAL INFO

Title: 000113820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -724.470136133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2163 -1.4583 -0.0476 1.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7459 -94.1079 -105.9995 3.2788 -0.0050 0.4033

JOB |

Energies

Energy Value Units
SCF Done: -724.470129025 Eh
Zero-point correction 0.226093 Eh
Thermal correction to Energy 0.240220 Eh
Thermal correction to Enthalpy 0.241165 Eh
Thermal correction to Gibbs Free Energy 0.183053 Eh
Sum of electronic and zero-point Energies -724.244036 Eh
Sum of electronic and thermal Energies -724.229909 Eh
Sum of electronic and thermal Enthalpies -724.228965 Eh
Sum of electronic and thermal Free Energies -724.287076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2338 1.4443 0.0055 1.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6317 -94.1337 -106.0132 2.9959 -0.0428 0.0547

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