GENERAL INFO

Title: 000184995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18
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: -581.597525221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 -0.2746 0.0000 1.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8193 -82.7996 -95.9595 -0.1931 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -581.597534470 Eh
Zero-point correction 0.282999 Eh
Thermal correction to Energy 0.297689 Eh
Thermal correction to Enthalpy 0.298633 Eh
Thermal correction to Gibbs Free Energy 0.242239 Eh
Sum of electronic and zero-point Energies -581.314535 Eh
Sum of electronic and thermal Energies -581.299846 Eh
Sum of electronic and thermal Enthalpies -581.298902 Eh
Sum of electronic and thermal Free Energies -581.355296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2504 0.2390 0.0000 1.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0464 -82.8288 -95.9599 -0.3501 0.0002 0.0003

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