GENERAL INFO

Title: 000137120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -619.647476392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6947 -0.0014 -0.0035 0.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8088 -97.4381 -92.6122 0.0130 -0.0571 6.3785

JOB |

Energies

Energy Value Units
SCF Done: -619.647485180 Eh
Zero-point correction 0.288594 Eh
Thermal correction to Energy 0.303387 Eh
Thermal correction to Enthalpy 0.304331 Eh
Thermal correction to Gibbs Free Energy 0.246900 Eh
Sum of electronic and zero-point Energies -619.358891 Eh
Sum of electronic and thermal Energies -619.344099 Eh
Sum of electronic and thermal Enthalpies -619.343154 Eh
Sum of electronic and thermal Free Energies -619.400585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6947 -0.0046 0.0006 0.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0654 -88.2103 -101.8407 0.0350 -0.0322 0.2430

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