GENERAL INFO

Title: 000011594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18
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: -315.195443147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 -0.0073 0.0799 0.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8523 -53.8841 -54.2961 0.0921 -0.5700 0.0789

JOB |

Energies

Energy Value Units
SCF Done: -315.195404027 Eh
Zero-point correction 0.241004 Eh
Thermal correction to Energy 0.252361 Eh
Thermal correction to Enthalpy 0.253305 Eh
Thermal correction to Gibbs Free Energy 0.203272 Eh
Sum of electronic and zero-point Energies -314.954400 Eh
Sum of electronic and thermal Energies -314.943043 Eh
Sum of electronic and thermal Enthalpies -314.942099 Eh
Sum of electronic and thermal Free Energies -314.992132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0806 -0.0015 0.0813 0.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8635 -53.8711 -54.2914 0.0206 0.5741 -0.0260

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