GENERAL INFO

Title: 000088243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56627
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: -312.791896381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -0.0885 0.0657 0.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9599 -49.7093 -51.4194 0.2109 0.3713 0.2400

JOB |

Energies

Energy Value Units
SCF Done: -312.791887623 Eh
Zero-point correction 0.197472 Eh
Thermal correction to Energy 0.206774 Eh
Thermal correction to Enthalpy 0.207718 Eh
Thermal correction to Gibbs Free Energy 0.163306 Eh
Sum of electronic and zero-point Energies -312.594415 Eh
Sum of electronic and thermal Energies -312.585114 Eh
Sum of electronic and thermal Enthalpies -312.584170 Eh
Sum of electronic and thermal Free Energies -312.628581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 0.0945 -0.0558 0.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9173 -49.8246 -51.3474 -0.1926 -0.4434 0.3512

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