GENERAL INFO

Title: 000011863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18
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: -315.192671720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0083 0.0524 0.0066 0.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4309 -54.4929 -54.4208 0.1049 0.1300 -0.0597

JOB |

Energies

Energy Value Units
SCF Done: -315.192653194 Eh
Zero-point correction 0.240789 Eh
Thermal correction to Energy 0.252071 Eh
Thermal correction to Enthalpy 0.253015 Eh
Thermal correction to Gibbs Free Energy 0.204364 Eh
Sum of electronic and zero-point Energies -314.951864 Eh
Sum of electronic and thermal Energies -314.940582 Eh
Sum of electronic and thermal Enthalpies -314.939638 Eh
Sum of electronic and thermal Free Energies -314.988289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0534 -0.0039 0.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4771 -54.4621 -54.4060 -0.1169 0.1301 0.0299

Report data Creative Commons License
This HTML file Creative Commons License