GENERAL INFO

Title: 000010047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7880
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: -390.073109558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -0.0280 -0.3850 0.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0143 -61.2214 -63.4071 -0.2866 1.2054 0.3311

JOB |

Energies

Energy Value Units
SCF Done: -390.073119021 Eh
Zero-point correction 0.231307 Eh
Thermal correction to Energy 0.241247 Eh
Thermal correction to Enthalpy 0.242191 Eh
Thermal correction to Gibbs Free Energy 0.197805 Eh
Sum of electronic and zero-point Energies -389.841812 Eh
Sum of electronic and thermal Energies -389.831872 Eh
Sum of electronic and thermal Enthalpies -389.830928 Eh
Sum of electronic and thermal Free Energies -389.875314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 -0.0283 -0.3843 0.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0264 -61.2702 -63.3706 -0.4228 1.1653 0.3953

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