GENERAL INFO

Title: 000136123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69883
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: -312.768144491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2361 0.0001 0.1094 0.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5626 -51.2439 -49.5624 0.0000 0.9502 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -312.768145246 Eh
Zero-point correction 0.200670 Eh
Thermal correction to Energy 0.208130 Eh
Thermal correction to Enthalpy 0.209074 Eh
Thermal correction to Gibbs Free Energy 0.169511 Eh
Sum of electronic and zero-point Energies -312.567475 Eh
Sum of electronic and thermal Energies -312.560016 Eh
Sum of electronic and thermal Enthalpies -312.559071 Eh
Sum of electronic and thermal Free Energies -312.598634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 0.0000 -0.1098 0.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5777 -51.2439 -49.5638 0.0000 0.9559 0.0000

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