GENERAL INFO

Title: 000107349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85111
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: -390.063475587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1173 0.0752 0.3482 0.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1937 -64.1884 -61.3047 -0.4854 -0.5725 -0.1573

JOB |

Energies

Energy Value Units
SCF Done: -390.063492417 Eh
Zero-point correction 0.231161 Eh
Thermal correction to Energy 0.241342 Eh
Thermal correction to Enthalpy 0.242286 Eh
Thermal correction to Gibbs Free Energy 0.197019 Eh
Sum of electronic and zero-point Energies -389.832332 Eh
Sum of electronic and thermal Energies -389.822150 Eh
Sum of electronic and thermal Enthalpies -389.821206 Eh
Sum of electronic and thermal Free Energies -389.866474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1183 0.0862 0.3454 0.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2107 -64.1675 -61.3224 -0.5857 -0.5692 -0.1033

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