GENERAL INFO

Title: 000031628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20081
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: -649.346271733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2260 -4.3990 -0.0957 4.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1043 -78.1645 -100.3484 2.1143 -0.0551 0.4403

JOB |

Energies

Energy Value Units
SCF Done: -649.346274144 Eh
Zero-point correction 0.222367 Eh
Thermal correction to Energy 0.235313 Eh
Thermal correction to Enthalpy 0.236258 Eh
Thermal correction to Gibbs Free Energy 0.183392 Eh
Sum of electronic and zero-point Energies -649.123907 Eh
Sum of electronic and thermal Energies -649.110961 Eh
Sum of electronic and thermal Enthalpies -649.110017 Eh
Sum of electronic and thermal Free Energies -649.162882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1119 4.4044 0.0039 4.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0080 -78.6315 -100.3577 -2.2656 0.0005 0.0042

Report data Creative Commons License
This HTML file Creative Commons License