GENERAL INFO

Title: 000123117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1
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: -287.140451965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8094 -0.8263 0.0006 5.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4439 -37.4819 -44.4543 4.1280 -0.0025 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -287.140451778 Eh
Zero-point correction 0.110059 Eh
Thermal correction to Energy 0.117882 Eh
Thermal correction to Enthalpy 0.118826 Eh
Thermal correction to Gibbs Free Energy 0.078059 Eh
Sum of electronic and zero-point Energies -287.030393 Eh
Sum of electronic and thermal Energies -287.022570 Eh
Sum of electronic and thermal Enthalpies -287.021626 Eh
Sum of electronic and thermal Free Energies -287.062392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8084 0.8332 0.0006 5.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8118 -37.5094 -44.4543 4.3791 0.0025 -0.0012

Report data Creative Commons License
This HTML file Creative Commons License