GENERAL INFO

Title: 000022325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19195
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: -390.046568358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5489 0.0003 -0.1509 0.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7241 -63.3896 -61.8263 -0.0002 -0.5282 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -390.046564560 Eh
Zero-point correction 0.234059 Eh
Thermal correction to Energy 0.243019 Eh
Thermal correction to Enthalpy 0.243964 Eh
Thermal correction to Gibbs Free Energy 0.201065 Eh
Sum of electronic and zero-point Energies -389.812505 Eh
Sum of electronic and thermal Energies -389.803545 Eh
Sum of electronic and thermal Enthalpies -389.802601 Eh
Sum of electronic and thermal Free Energies -389.845500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5442 0.0000 -0.1659 0.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7593 -63.3892 -61.8622 -0.0001 -0.5717 -0.0004

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