GENERAL INFO

Title: 000141064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73652
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: -390.047175099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 0.0001 0.0000 0.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2535 -62.0799 -62.5902 0.0004 0.0004 1.1681

JOB |

Energies

Energy Value Units
SCF Done: -390.047176063 Eh
Zero-point correction 0.233388 Eh
Thermal correction to Energy 0.242687 Eh
Thermal correction to Enthalpy 0.243631 Eh
Thermal correction to Gibbs Free Energy 0.199900 Eh
Sum of electronic and zero-point Energies -389.813788 Eh
Sum of electronic and thermal Energies -389.804489 Eh
Sum of electronic and thermal Enthalpies -389.803545 Eh
Sum of electronic and thermal Free Energies -389.847276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4063 0.0000 0.0000 0.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2720 -62.0858 -62.5844 0.0000 0.0000 1.1693

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