GENERAL INFO

Title: 000138090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70477
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: -541.145406915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5579 0.0001 -0.0001 0.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5431 -80.8387 -81.0275 -0.0003 -0.0004 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -541.145406914 Eh
Zero-point correction 0.232053 Eh
Thermal correction to Energy 0.244856 Eh
Thermal correction to Enthalpy 0.245800 Eh
Thermal correction to Gibbs Free Energy 0.191835 Eh
Sum of electronic and zero-point Energies -540.913354 Eh
Sum of electronic and thermal Energies -540.900551 Eh
Sum of electronic and thermal Enthalpies -540.899607 Eh
Sum of electronic and thermal Free Energies -540.953572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5579 0.0000 0.0001 0.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5381 -80.8387 -81.0275 -0.0001 0.0004 -0.0001

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