GENERAL INFO

Title: 000137725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70773
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: -312.788526596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5822 -0.5247 -0.2058 0.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8693 -50.7186 -51.6092 -1.0130 0.5803 0.6007

JOB |

Energies

Energy Value Units
SCF Done: -312.788619340 Eh
Zero-point correction 0.199125 Eh
Thermal correction to Energy 0.207288 Eh
Thermal correction to Enthalpy 0.208232 Eh
Thermal correction to Gibbs Free Energy 0.167121 Eh
Sum of electronic and zero-point Energies -312.589495 Eh
Sum of electronic and thermal Energies -312.581331 Eh
Sum of electronic and thermal Enthalpies -312.580387 Eh
Sum of electronic and thermal Free Energies -312.621498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5531 -0.5593 0.1947 0.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7336 -50.8682 -51.6302 1.0229 0.5467 -0.6356

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