GENERAL INFO

Title: 000221167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134987
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: -312.743493542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0773 -0.4749 -0.4793 0.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6742 -51.8614 -50.0861 0.9953 -1.0607 0.7854

JOB |

Energies

Energy Value Units
SCF Done: -312.743484430 Eh
Zero-point correction 0.195937 Eh
Thermal correction to Energy 0.205528 Eh
Thermal correction to Enthalpy 0.206472 Eh
Thermal correction to Gibbs Free Energy 0.158858 Eh
Sum of electronic and zero-point Energies -312.547548 Eh
Sum of electronic and thermal Energies -312.537957 Eh
Sum of electronic and thermal Enthalpies -312.537013 Eh
Sum of electronic and thermal Free Energies -312.584627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0736 -0.6405 0.2123 0.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2844 -49.8295 -52.5064 -0.6292 -1.0854 0.0738

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