GENERAL INFO

Title: 000142186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -391.288174352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2145 -0.3121 0.0352 0.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6121 -63.5893 -64.3869 0.5531 1.0328 -0.6288

JOB |

Energies

Energy Value Units
SCF Done: -391.288163556 Eh
Zero-point correction 0.253224 Eh
Thermal correction to Energy 0.265083 Eh
Thermal correction to Enthalpy 0.266027 Eh
Thermal correction to Gibbs Free Energy 0.214403 Eh
Sum of electronic and zero-point Energies -391.034940 Eh
Sum of electronic and thermal Energies -391.023081 Eh
Sum of electronic and thermal Enthalpies -391.022137 Eh
Sum of electronic and thermal Free Energies -391.073761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2090 -0.3148 -0.0439 0.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6385 -63.6495 -64.3473 -0.6137 1.0080 0.6660

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