GENERAL INFO

Title: 000070484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -366.902840276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6480 0.0006 1.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8110 -48.4980 -58.6274 0.0000 0.0460 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -366.902840170 Eh
Zero-point correction 0.189967 Eh
Thermal correction to Energy 0.200993 Eh
Thermal correction to Enthalpy 0.201937 Eh
Thermal correction to Gibbs Free Energy 0.153638 Eh
Sum of electronic and zero-point Energies -366.712873 Eh
Sum of electronic and thermal Energies -366.701847 Eh
Sum of electronic and thermal Enthalpies -366.700903 Eh
Sum of electronic and thermal Free Energies -366.749203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6480 0.0010 1.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8106 -48.4670 -58.6277 0.0000 0.0035 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License