GENERAL INFO

Title: 000085268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -573.221230051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2867 1.6539 0.0025 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7546 -74.2209 -83.3644 0.1946 0.0075 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -573.221230582 Eh
Zero-point correction 0.210301 Eh
Thermal correction to Energy 0.221977 Eh
Thermal correction to Enthalpy 0.222921 Eh
Thermal correction to Gibbs Free Energy 0.173175 Eh
Sum of electronic and zero-point Energies -573.010929 Eh
Sum of electronic and thermal Energies -572.999253 Eh
Sum of electronic and thermal Enthalpies -572.998309 Eh
Sum of electronic and thermal Free Energies -573.048055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2764 1.6618 -0.0052 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9283 -74.3373 -83.3644 -0.1272 0.0062 -0.0027

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