GENERAL INFO

Title: 000014118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2
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: -574.427157619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2739 0.5429 -0.0035 0.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7218 -68.6711 -88.9299 5.7772 -0.2445 -0.6567

JOB |

Energies

Energy Value Units
SCF Done: -574.427156559 Eh
Zero-point correction 0.235118 Eh
Thermal correction to Energy 0.247088 Eh
Thermal correction to Enthalpy 0.248032 Eh
Thermal correction to Gibbs Free Energy 0.197986 Eh
Sum of electronic and zero-point Energies -574.192039 Eh
Sum of electronic and thermal Energies -574.180069 Eh
Sum of electronic and thermal Enthalpies -574.179124 Eh
Sum of electronic and thermal Free Energies -574.229171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2805 0.5395 0.0002 0.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6116 -68.7660 -88.9376 5.7333 -0.1915 -0.5231

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