GENERAL INFO

Title: 000062346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.118158817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0453 -0.3811 -0.2781 0.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9364 -92.4486 -91.9643 -1.7867 0.7802 2.0305

JOB |

Energies

Energy Value Units
SCF Done: -585.118144601 Eh
Zero-point correction 0.346130 Eh
Thermal correction to Energy 0.363916 Eh
Thermal correction to Enthalpy 0.364860 Eh
Thermal correction to Gibbs Free Energy 0.299232 Eh
Sum of electronic and zero-point Energies -584.772014 Eh
Sum of electronic and thermal Energies -584.754228 Eh
Sum of electronic and thermal Enthalpies -584.753284 Eh
Sum of electronic and thermal Free Energies -584.818913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0386 0.3805 0.2800 0.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8153 -92.6173 -91.9732 1.7840 -0.7146 2.0510

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