GENERAL INFO

Title: 000109093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -382.924476460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9045 2.7965 -2.5329 3.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1535 -54.4559 -56.7099 -1.5839 4.6193 -1.4655

JOB |

Energies

Energy Value Units
SCF Done: -382.924474036 Eh
Zero-point correction 0.180488 Eh
Thermal correction to Energy 0.189961 Eh
Thermal correction to Enthalpy 0.190906 Eh
Thermal correction to Gibbs Free Energy 0.145010 Eh
Sum of electronic and zero-point Energies -382.743987 Eh
Sum of electronic and thermal Energies -382.734513 Eh
Sum of electronic and thermal Enthalpies -382.733568 Eh
Sum of electronic and thermal Free Energies -382.779464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9632 -3.0403 2.2095 3.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5028 -54.1731 -56.9704 2.5439 -4.6965 -1.2517

Report data Creative Commons License
This HTML file Creative Commons License