GENERAL INFO

Title: 000232062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2
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: -574.439025213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1296 0.0905 -0.0071 0.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3601 -73.8134 -88.2290 -4.7400 -0.0019 0.0379

JOB |

Energies

Energy Value Units
SCF Done: -574.439020135 Eh
Zero-point correction 0.231290 Eh
Thermal correction to Energy 0.244724 Eh
Thermal correction to Enthalpy 0.245668 Eh
Thermal correction to Gibbs Free Energy 0.192220 Eh
Sum of electronic and zero-point Energies -574.207730 Eh
Sum of electronic and thermal Energies -574.194296 Eh
Sum of electronic and thermal Enthalpies -574.193352 Eh
Sum of electronic and thermal Free Energies -574.246800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1273 0.0937 -0.0072 0.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1269 -74.0451 -88.2291 -4.5949 -0.0071 0.0370

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