GENERAL INFO

Title: 000031627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20088
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: -649.345956366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9677 -4.4995 0.1298 4.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4895 -79.6446 -100.3320 1.4920 -0.1104 -0.5844

JOB |

Energies

Energy Value Units
SCF Done: -649.345953933 Eh
Zero-point correction 0.222409 Eh
Thermal correction to Energy 0.235328 Eh
Thermal correction to Enthalpy 0.236272 Eh
Thermal correction to Gibbs Free Energy 0.183545 Eh
Sum of electronic and zero-point Energies -649.123545 Eh
Sum of electronic and thermal Energies -649.110626 Eh
Sum of electronic and thermal Enthalpies -649.109682 Eh
Sum of electronic and thermal Free Energies -649.162409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0208 4.4895 0.0004 4.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6512 -80.2438 -100.3486 -1.8945 0.0002 0.0045

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