GENERAL INFO

Title: 000023502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16028
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: -313.972472592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5641 -0.1263 0.0616 0.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0739 -53.1565 -52.7654 0.4347 0.7799 -1.6002

JOB |

Energies

Energy Value Units
SCF Done: -313.972467022 Eh
Zero-point correction 0.217045 Eh
Thermal correction to Energy 0.227790 Eh
Thermal correction to Enthalpy 0.228734 Eh
Thermal correction to Gibbs Free Energy 0.181211 Eh
Sum of electronic and zero-point Energies -313.755422 Eh
Sum of electronic and thermal Energies -313.744677 Eh
Sum of electronic and thermal Enthalpies -313.743733 Eh
Sum of electronic and thermal Free Energies -313.791256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5655 -0.1273 0.0438 0.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1678 -51.3519 -54.5691 0.2224 0.8479 0.1968

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