GENERAL INFO

Title: 000027519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -313.978236361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2054 -0.6305 -0.0117 0.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5905 -51.9733 -53.5274 1.8163 0.0188 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -313.978235324 Eh
Zero-point correction 0.218080 Eh
Thermal correction to Energy 0.228824 Eh
Thermal correction to Enthalpy 0.229769 Eh
Thermal correction to Gibbs Free Energy 0.181695 Eh
Sum of electronic and zero-point Energies -313.760155 Eh
Sum of electronic and thermal Energies -313.749411 Eh
Sum of electronic and thermal Enthalpies -313.748467 Eh
Sum of electronic and thermal Free Energies -313.796540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1991 -0.6326 0.0014 0.6632

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5860 -52.0395 -53.5276 -1.8775 -0.0102 0.0044

Report data Creative Commons License
This HTML file Creative Commons License