GENERAL INFO

Title: 000143588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.733544576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2755 -0.0001 0.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5420 -51.4443 -51.1948 0.0007 1.4465 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -312.733520539 Eh
Zero-point correction 0.196146 Eh
Thermal correction to Energy 0.205175 Eh
Thermal correction to Enthalpy 0.206120 Eh
Thermal correction to Gibbs Free Energy 0.163112 Eh
Sum of electronic and zero-point Energies -312.537375 Eh
Sum of electronic and thermal Energies -312.528345 Eh
Sum of electronic and thermal Enthalpies -312.527401 Eh
Sum of electronic and thermal Free Energies -312.570409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2755 0.0000 0.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3993 -51.4639 -51.3373 0.0000 1.4073 0.0000

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