GENERAL INFO

Title: 000138914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71693
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: -312.774389293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0418 0.0000 0.0000 0.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1965 -51.1200 -51.1321 0.0001 0.0000 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -312.774392236 Eh
Zero-point correction 0.201718 Eh
Thermal correction to Energy 0.208644 Eh
Thermal correction to Enthalpy 0.209588 Eh
Thermal correction to Gibbs Free Energy 0.171263 Eh
Sum of electronic and zero-point Energies -312.572674 Eh
Sum of electronic and thermal Energies -312.565749 Eh
Sum of electronic and thermal Enthalpies -312.564804 Eh
Sum of electronic and thermal Free Energies -312.603130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 0.0000 0.0000 0.0418

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1983 -51.1202 -51.1319 0.0000 0.0000 -0.0145

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