GENERAL INFO

Title: 000035387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14
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: -541.128846402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2099 0.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9706 -75.3267 -87.1495 2.6365 0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -541.128850639 Eh
Zero-point correction 0.235200 Eh
Thermal correction to Energy 0.246158 Eh
Thermal correction to Enthalpy 0.247102 Eh
Thermal correction to Gibbs Free Energy 0.198806 Eh
Sum of electronic and zero-point Energies -540.893651 Eh
Sum of electronic and thermal Energies -540.882693 Eh
Sum of electronic and thermal Enthalpies -540.881749 Eh
Sum of electronic and thermal Free Energies -540.930044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2100 0.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8250 -75.4723 -87.1506 2.5381 -0.0003 0.0001

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