GENERAL INFO

Title: 000169780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20
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: -620.849792566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5805 -0.0118 0.0402 0.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4300 -89.1705 -101.4748 1.0041 5.2252 -0.9770

JOB |

Energies

Energy Value Units
SCF Done: -620.849783667 Eh
Zero-point correction 0.311970 Eh
Thermal correction to Energy 0.326670 Eh
Thermal correction to Enthalpy 0.327614 Eh
Thermal correction to Gibbs Free Energy 0.268987 Eh
Sum of electronic and zero-point Energies -620.537814 Eh
Sum of electronic and thermal Energies -620.523114 Eh
Sum of electronic and thermal Enthalpies -620.522170 Eh
Sum of electronic and thermal Free Energies -620.580796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5807 -0.0071 0.0405 0.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8236 -89.2410 -101.3388 1.1884 -5.1950 1.4876

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