GENERAL INFO

Title: 000078849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22
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: -393.685546006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.1087 -0.0002 0.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3291 -67.6039 -67.7078 -0.0002 -0.3235 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -393.685541216 Eh
Zero-point correction 0.296239 Eh
Thermal correction to Energy 0.309701 Eh
Thermal correction to Enthalpy 0.310645 Eh
Thermal correction to Gibbs Free Energy 0.258852 Eh
Sum of electronic and zero-point Energies -393.389302 Eh
Sum of electronic and thermal Energies -393.375840 Eh
Sum of electronic and thermal Enthalpies -393.374896 Eh
Sum of electronic and thermal Free Energies -393.426689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1087 0.0000 0.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3269 -67.6025 -67.7101 -0.0009 -0.3257 0.0003

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