GENERAL INFO

Title: 000019709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -291.968413529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9502 -1.1459 0.1071 1.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8920 -46.4267 -45.1987 -5.0198 0.3961 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -291.968403656 Eh
Zero-point correction 0.201262 Eh
Thermal correction to Energy 0.211198 Eh
Thermal correction to Enthalpy 0.212143 Eh
Thermal correction to Gibbs Free Energy 0.167260 Eh
Sum of electronic and zero-point Energies -291.767142 Eh
Sum of electronic and thermal Energies -291.757205 Eh
Sum of electronic and thermal Enthalpies -291.756261 Eh
Sum of electronic and thermal Free Energies -291.801143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9076 1.1845 0.0034 1.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5337 -46.8193 -45.2035 5.2774 0.0153 -0.0047

Report data Creative Commons License
This HTML file Creative Commons License