GENERAL INFO

Title: 000137815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70706
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: -312.786264274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 0.2897 0.0941 0.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1822 -49.8702 -51.4859 -0.1462 -0.4837 -0.3483

JOB |

Energies

Energy Value Units
SCF Done: -312.786259531 Eh
Zero-point correction 0.198139 Eh
Thermal correction to Energy 0.207138 Eh
Thermal correction to Enthalpy 0.208082 Eh
Thermal correction to Gibbs Free Energy 0.163994 Eh
Sum of electronic and zero-point Energies -312.588120 Eh
Sum of electronic and thermal Energies -312.579122 Eh
Sum of electronic and thermal Enthalpies -312.578177 Eh
Sum of electronic and thermal Free Energies -312.622266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1739 -0.2882 0.1050 0.3526

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2052 -49.8683 -51.5130 -0.1602 0.4931 0.2996

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