GENERAL INFO

Title: 000136516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.787654038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1026 0.3056 0.0584 0.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3658 -50.3159 -52.4458 -0.1806 -0.3544 0.4129

JOB |

Energies

Energy Value Units
SCF Done: -312.787673335 Eh
Zero-point correction 0.198161 Eh
Thermal correction to Energy 0.206607 Eh
Thermal correction to Enthalpy 0.207552 Eh
Thermal correction to Gibbs Free Energy 0.166099 Eh
Sum of electronic and zero-point Energies -312.589512 Eh
Sum of electronic and thermal Energies -312.581066 Eh
Sum of electronic and thermal Enthalpies -312.580122 Eh
Sum of electronic and thermal Free Energies -312.621575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1077 -0.3002 -0.0750 0.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3464 -50.4016 -52.3961 0.1564 0.3568 0.5228

Report data Creative Commons License
This HTML file Creative Commons License