GENERAL INFO

Title: 000027683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16
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: -313.970971139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5788 -0.0102 -0.2083 0.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0459 -54.5196 -51.7322 0.1964 -0.1818 1.1003

JOB |

Energies

Energy Value Units
SCF Done: -313.971000235 Eh
Zero-point correction 0.217417 Eh
Thermal correction to Energy 0.228151 Eh
Thermal correction to Enthalpy 0.229095 Eh
Thermal correction to Gibbs Free Energy 0.181630 Eh
Sum of electronic and zero-point Energies -313.753583 Eh
Sum of electronic and thermal Energies -313.742849 Eh
Sum of electronic and thermal Enthalpies -313.741905 Eh
Sum of electronic and thermal Free Energies -313.789370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5770 -0.0138 -0.2136 0.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1147 -54.3934 -51.8571 0.1647 -0.1887 1.2560

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