GENERAL INFO

Title: 000020946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14679
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: -313.972853720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1305 0.3992 -0.0139 0.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4101 -52.5594 -50.6614 0.4465 0.1299 0.3118

JOB |

Energies

Energy Value Units
SCF Done: -313.972859363 Eh
Zero-point correction 0.217734 Eh
Thermal correction to Energy 0.228559 Eh
Thermal correction to Enthalpy 0.229504 Eh
Thermal correction to Gibbs Free Energy 0.181129 Eh
Sum of electronic and zero-point Energies -313.755126 Eh
Sum of electronic and thermal Energies -313.744300 Eh
Sum of electronic and thermal Enthalpies -313.743356 Eh
Sum of electronic and thermal Free Energies -313.791731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1214 -0.4021 0.0139 0.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4430 -52.5612 -50.6619 -0.3540 -0.1558 0.3088

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