GENERAL INFO

Title: 000076357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48855
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: -649.322389783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -4.7534 -0.0004 4.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9277 -92.2082 -97.3053 0.0003 -0.4047 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -649.322388830 Eh
Zero-point correction 0.222080 Eh
Thermal correction to Energy 0.234758 Eh
Thermal correction to Enthalpy 0.235702 Eh
Thermal correction to Gibbs Free Energy 0.183330 Eh
Sum of electronic and zero-point Energies -649.100309 Eh
Sum of electronic and thermal Energies -649.087631 Eh
Sum of electronic and thermal Enthalpies -649.086687 Eh
Sum of electronic and thermal Free Energies -649.139058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.7534 0.0000 4.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9216 -93.1943 -97.3115 0.0000 -0.0019 0.0001

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