GENERAL INFO

Title: 000001935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -612.486401609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0569 4.2041 0.1597 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2422 -78.2912 -93.0932 0.1227 0.1934 0.8015

JOB |

Energies

Energy Value Units
SCF Done: -612.486394837 Eh
Zero-point correction 0.241022 Eh
Thermal correction to Energy 0.253174 Eh
Thermal correction to Enthalpy 0.254118 Eh
Thermal correction to Gibbs Free Energy 0.203313 Eh
Sum of electronic and zero-point Energies -612.245372 Eh
Sum of electronic and thermal Energies -612.233221 Eh
Sum of electronic and thermal Enthalpies -612.232277 Eh
Sum of electronic and thermal Free Energies -612.283082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0371 4.2104 0.1205 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4731 -78.7001 -93.1079 0.6399 0.1855 0.6478

Report data Creative Commons License
This HTML file Creative Commons License