GENERAL INFO

Title: 000074342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 2
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: -690.211952953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3540 4.7680 0.0346 5.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5041 -98.5228 -89.3261 -17.7462 -0.1286 -0.0588

JOB |

Energies

Energy Value Units
SCF Done: -690.211948055 Eh
Zero-point correction 0.218478 Eh
Thermal correction to Energy 0.231252 Eh
Thermal correction to Enthalpy 0.232196 Eh
Thermal correction to Gibbs Free Energy 0.177965 Eh
Sum of electronic and zero-point Energies -689.993470 Eh
Sum of electronic and thermal Energies -689.980696 Eh
Sum of electronic and thermal Enthalpies -689.979752 Eh
Sum of electronic and thermal Free Energies -690.033983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3163 -4.7866 0.0140 5.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1854 -98.8551 -89.3258 17.5974 -0.0572 0.0454

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