GENERAL INFO

Title: 000065237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38601
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: -649.335265200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.7034 -0.0001 2.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9459 -85.6886 -97.3360 0.0008 -0.0010 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -649.335265200 Eh
Zero-point correction 0.220550 Eh
Thermal correction to Energy 0.233689 Eh
Thermal correction to Enthalpy 0.234633 Eh
Thermal correction to Gibbs Free Energy 0.180662 Eh
Sum of electronic and zero-point Energies -649.114715 Eh
Sum of electronic and thermal Energies -649.101577 Eh
Sum of electronic and thermal Enthalpies -649.100632 Eh
Sum of electronic and thermal Free Energies -649.154603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.7035 -0.0001 2.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9459 -85.3110 -97.3360 0.0001 0.0010 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License