GENERAL INFO

Title: 000011931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6807
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: -541.152421159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.6978 0.0000 0.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3881 -74.2294 -88.0215 0.0001 -0.0521 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -541.152422420 Eh
Zero-point correction 0.232126 Eh
Thermal correction to Energy 0.245094 Eh
Thermal correction to Enthalpy 0.246039 Eh
Thermal correction to Gibbs Free Energy 0.190164 Eh
Sum of electronic and zero-point Energies -540.920297 Eh
Sum of electronic and thermal Energies -540.907328 Eh
Sum of electronic and thermal Enthalpies -540.906384 Eh
Sum of electronic and thermal Free Energies -540.962258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.6978 0.0000 0.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3880 -74.3302 -88.0217 -0.0001 0.0206 0.0000

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