GENERAL INFO

Title: 000288702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20
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: -620.820058856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4060 -0.4829 0.1008 1.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8418 -94.4010 -97.1048 -1.2095 0.2956 -5.8139

JOB |

Energies

Energy Value Units
SCF Done: -620.820017979 Eh
Zero-point correction 0.309732 Eh
Thermal correction to Energy 0.325385 Eh
Thermal correction to Enthalpy 0.326329 Eh
Thermal correction to Gibbs Free Energy 0.267145 Eh
Sum of electronic and zero-point Energies -620.510286 Eh
Sum of electronic and thermal Energies -620.494633 Eh
Sum of electronic and thermal Enthalpies -620.493689 Eh
Sum of electronic and thermal Free Energies -620.552873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4247 0.4280 -0.0796 1.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2022 -91.2658 -100.3671 -1.0749 0.0902 3.7743

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