GENERAL INFO

Title: 000066181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -543.552257722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1431 -80.3018 -86.6095 -0.0002 -0.0001 -0.6198

JOB |

Energies

Energy Value Units
SCF Done: -543.552252447 Eh
Zero-point correction 0.281747 Eh
Thermal correction to Energy 0.293599 Eh
Thermal correction to Enthalpy 0.294544 Eh
Thermal correction to Gibbs Free Energy 0.244116 Eh
Sum of electronic and zero-point Energies -543.270505 Eh
Sum of electronic and thermal Energies -543.258653 Eh
Sum of electronic and thermal Enthalpies -543.257709 Eh
Sum of electronic and thermal Free Energies -543.308136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1432 -80.2953 -86.6161 -0.0002 0.0002 0.5849

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