GENERAL INFO

Title: 000291987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14
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: -312.758746231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1637 -0.2894 -0.4728 0.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1884 -49.3849 -51.6627 0.7987 -2.6623 0.4978

JOB |

Energies

Energy Value Units
SCF Done: -312.758739838 Eh
Zero-point correction 0.194583 Eh
Thermal correction to Energy 0.204931 Eh
Thermal correction to Enthalpy 0.205875 Eh
Thermal correction to Gibbs Free Energy 0.158079 Eh
Sum of electronic and zero-point Energies -312.564157 Eh
Sum of electronic and thermal Energies -312.553809 Eh
Sum of electronic and thermal Enthalpies -312.552864 Eh
Sum of electronic and thermal Free Energies -312.600661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1460 -0.5309 0.1761 0.5781

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9881 -49.9129 -51.3644 1.1107 -2.4914 1.1678

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