GENERAL INFO

Title: 000092830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59710
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: -690.221385210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4023 -3.1333 0.0056 3.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3642 -77.9164 -101.7483 0.4389 -0.1588 0.0359

JOB |

Energies

Energy Value Units
SCF Done: -690.221387847 Eh
Zero-point correction 0.217990 Eh
Thermal correction to Energy 0.231901 Eh
Thermal correction to Enthalpy 0.232846 Eh
Thermal correction to Gibbs Free Energy 0.176015 Eh
Sum of electronic and zero-point Energies -690.003398 Eh
Sum of electronic and thermal Energies -689.989487 Eh
Sum of electronic and thermal Enthalpies -689.988542 Eh
Sum of electronic and thermal Free Energies -690.045373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3839 3.1356 0.0082 3.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3703 -77.9787 -101.7496 0.3986 -0.0284 0.0087

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