GENERAL INFO

Title: 000075807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47796
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: -649.328068879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9758 3.4853 1.0135 3.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3937 -87.9164 -93.4319 -0.7816 -0.2729 6.9975

JOB |

Energies

Energy Value Units
SCF Done: -649.328080937 Eh
Zero-point correction 0.222986 Eh
Thermal correction to Energy 0.235461 Eh
Thermal correction to Enthalpy 0.236405 Eh
Thermal correction to Gibbs Free Energy 0.183816 Eh
Sum of electronic and zero-point Energies -649.105094 Eh
Sum of electronic and thermal Energies -649.092620 Eh
Sum of electronic and thermal Enthalpies -649.091676 Eh
Sum of electronic and thermal Free Energies -649.144265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9329 3.5657 0.7360 3.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4066 -83.6140 -98.1254 0.8652 0.1558 -1.9621

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