GENERAL INFO

Title: 000144373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77268
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: -390.028401734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7967 0.5273 -0.0756 0.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6178 -61.4419 -64.2233 0.2015 -0.8215 -0.5072

JOB |

Energies

Energy Value Units
SCF Done: -390.028398096 Eh
Zero-point correction 0.227636 Eh
Thermal correction to Energy 0.240749 Eh
Thermal correction to Enthalpy 0.241693 Eh
Thermal correction to Gibbs Free Energy 0.186215 Eh
Sum of electronic and zero-point Energies -389.800762 Eh
Sum of electronic and thermal Energies -389.787649 Eh
Sum of electronic and thermal Enthalpies -389.786705 Eh
Sum of electronic and thermal Free Energies -389.842183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7984 -0.5269 0.0581 0.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8885 -61.3865 -64.2520 -0.3103 0.8250 -0.4214

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