GENERAL INFO

Title: 000136058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -390.082142007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1521 0.0002 -0.1244 0.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6714 -62.8162 -61.7796 -0.0016 -0.7771 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -390.082151818 Eh
Zero-point correction 0.236609 Eh
Thermal correction to Energy 0.243964 Eh
Thermal correction to Enthalpy 0.244908 Eh
Thermal correction to Gibbs Free Energy 0.205247 Eh
Sum of electronic and zero-point Energies -389.845543 Eh
Sum of electronic and thermal Energies -389.838188 Eh
Sum of electronic and thermal Enthalpies -389.837244 Eh
Sum of electronic and thermal Free Energies -389.876905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1543 0.0004 -0.1215 0.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7011 -62.8159 -61.7489 -0.0007 -0.7596 -0.0001

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