GENERAL INFO

Title: 000022311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19196
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: -390.075525719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3354 -0.6161 -0.5286 0.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5218 -61.9909 -63.2844 -0.3724 -0.7846 1.5995

JOB |

Energies

Energy Value Units
SCF Done: -390.075523044 Eh
Zero-point correction 0.230469 Eh
Thermal correction to Energy 0.241513 Eh
Thermal correction to Enthalpy 0.242457 Eh
Thermal correction to Gibbs Free Energy 0.193727 Eh
Sum of electronic and zero-point Energies -389.845054 Eh
Sum of electronic and thermal Energies -389.834010 Eh
Sum of electronic and thermal Enthalpies -389.833066 Eh
Sum of electronic and thermal Free Energies -389.881796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3561 -0.7667 -0.2364 0.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5701 -60.9985 -64.2218 -0.6226 -0.6095 0.6564

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