GENERAL INFO

Title: 000108523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -544.732386591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5587 0.2577 -0.0215 0.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4509 -82.2598 -89.6565 0.3858 -1.0202 -0.0697

JOB |

Energies

Energy Value Units
SCF Done: -544.732339331 Eh
Zero-point correction 0.298439 Eh
Thermal correction to Energy 0.312920 Eh
Thermal correction to Enthalpy 0.313865 Eh
Thermal correction to Gibbs Free Energy 0.258566 Eh
Sum of electronic and zero-point Energies -544.433900 Eh
Sum of electronic and thermal Energies -544.419419 Eh
Sum of electronic and thermal Enthalpies -544.418475 Eh
Sum of electronic and thermal Free Energies -544.473773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5219 0.3282 -0.0278 0.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4573 -82.4205 -89.6654 0.5889 -1.0036 -0.0283

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