GENERAL INFO

Title: 000030845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -649.344825664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7709 1.3666 0.2939 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3201 -78.3897 -102.3754 -0.5581 0.0193 -0.3488

JOB |

Energies

Energy Value Units
SCF Done: -649.344823914 Eh
Zero-point correction 0.223400 Eh
Thermal correction to Energy 0.236147 Eh
Thermal correction to Enthalpy 0.237091 Eh
Thermal correction to Gibbs Free Energy 0.184025 Eh
Sum of electronic and zero-point Energies -649.121424 Eh
Sum of electronic and thermal Energies -649.108677 Eh
Sum of electronic and thermal Enthalpies -649.107733 Eh
Sum of electronic and thermal Free Energies -649.160799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7710 -1.3629 -0.3093 4.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0792 -78.4270 -102.3817 0.7412 0.0278 -0.0765

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