GENERAL INFO

Title: 000140309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12
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: -539.902590060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2679 0.0001 0.0000 0.2679

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7838 -73.9967 -87.3496 -0.0009 0.0015 4.0411

JOB |

Energies

Energy Value Units
SCF Done: -539.902607123 Eh
Zero-point correction 0.209645 Eh
Thermal correction to Energy 0.221242 Eh
Thermal correction to Enthalpy 0.222186 Eh
Thermal correction to Gibbs Free Energy 0.172312 Eh
Sum of electronic and zero-point Energies -539.692962 Eh
Sum of electronic and thermal Energies -539.681366 Eh
Sum of electronic and thermal Enthalpies -539.680421 Eh
Sum of electronic and thermal Free Energies -539.730296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2677 0.0000 0.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1227 -71.7491 -88.2229 0.0000 1.9775 0.0000

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