GENERAL INFO

Title: 000011512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7156
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: -315.195494024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0007 0.0837 0.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2671 -54.6090 -53.5389 -0.0029 -0.0022 0.3452

JOB |

Energies

Energy Value Units
SCF Done: -315.195492308 Eh
Zero-point correction 0.241183 Eh
Thermal correction to Energy 0.252498 Eh
Thermal correction to Enthalpy 0.253443 Eh
Thermal correction to Gibbs Free Energy 0.204170 Eh
Sum of electronic and zero-point Energies -314.954310 Eh
Sum of electronic and thermal Energies -314.942994 Eh
Sum of electronic and thermal Enthalpies -314.942050 Eh
Sum of electronic and thermal Free Energies -314.991322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0014 -0.0837 0.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2669 -54.5914 -53.5538 0.0021 0.0019 0.3717

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