GENERAL INFO

Title: 000018853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13242
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: -313.982044194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 -0.2174 0.2585 0.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1396 -51.8982 -53.2595 -0.3591 0.9674 -0.7674

JOB |

Energies

Energy Value Units
SCF Done: -313.982030617 Eh
Zero-point correction 0.217124 Eh
Thermal correction to Energy 0.228184 Eh
Thermal correction to Enthalpy 0.229128 Eh
Thermal correction to Gibbs Free Energy 0.180112 Eh
Sum of electronic and zero-point Energies -313.764907 Eh
Sum of electronic and thermal Energies -313.753847 Eh
Sum of electronic and thermal Enthalpies -313.752903 Eh
Sum of electronic and thermal Free Energies -313.801919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2426 0.2117 -0.2536 0.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0811 -51.9058 -53.3102 0.3532 -0.9849 -0.6912

Report data Creative Commons License
This HTML file Creative Commons License