GENERAL INFO

Title: 000016029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11018
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: -312.740154421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 0.2080 -0.0554 0.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3955 -51.7611 -50.9801 -0.4275 0.4320 -0.1398

JOB |

Energies

Energy Value Units
SCF Done: -312.740153793 Eh
Zero-point correction 0.195341 Eh
Thermal correction to Energy 0.206109 Eh
Thermal correction to Enthalpy 0.207054 Eh
Thermal correction to Gibbs Free Energy 0.157696 Eh
Sum of electronic and zero-point Energies -312.544813 Eh
Sum of electronic and thermal Energies -312.534044 Eh
Sum of electronic and thermal Enthalpies -312.533100 Eh
Sum of electronic and thermal Free Energies -312.582458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 0.2074 0.0589 0.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4052 -51.7978 -50.9780 0.4789 0.4196 0.1223

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