GENERAL INFO

Title: 000007647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4229
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: -541.138945096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6513 -73.0464 -89.9869 0.0004 -3.7341 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -541.138943281 Eh
Zero-point correction 0.234302 Eh
Thermal correction to Energy 0.246221 Eh
Thermal correction to Enthalpy 0.247165 Eh
Thermal correction to Gibbs Free Energy 0.193589 Eh
Sum of electronic and zero-point Energies -540.904641 Eh
Sum of electronic and thermal Energies -540.892722 Eh
Sum of electronic and thermal Enthalpies -540.891778 Eh
Sum of electronic and thermal Free Energies -540.945354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6042 -73.0464 -90.0340 0.0000 -3.6488 0.0001

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