GENERAL INFO

Title: 000288703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183933
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: -620.811286455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8124 0.1904 0.3223 0.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0687 -95.3793 -93.4370 2.6192 -1.6445 -1.2059

JOB |

Energies

Energy Value Units
SCF Done: -620.811269405 Eh
Zero-point correction 0.309156 Eh
Thermal correction to Energy 0.325038 Eh
Thermal correction to Enthalpy 0.325982 Eh
Thermal correction to Gibbs Free Energy 0.265210 Eh
Sum of electronic and zero-point Energies -620.502114 Eh
Sum of electronic and thermal Energies -620.486232 Eh
Sum of electronic and thermal Enthalpies -620.485287 Eh
Sum of electronic and thermal Free Energies -620.546060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7783 0.4163 0.1463 0.8947

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3352 -96.4224 -93.3521 1.3174 -2.4339 0.3538

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