GENERAL INFO

Title: 000095047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61297
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: -690.267762831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6993 -0.7762 0.6019 1.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4904 -85.2200 -95.3332 -7.2128 5.2232 5.0265

JOB |

Energies

Energy Value Units
SCF Done: -690.267778193 Eh
Zero-point correction 0.220976 Eh
Thermal correction to Energy 0.233885 Eh
Thermal correction to Enthalpy 0.234830 Eh
Thermal correction to Gibbs Free Energy 0.180141 Eh
Sum of electronic and zero-point Energies -690.046803 Eh
Sum of electronic and thermal Energies -690.033893 Eh
Sum of electronic and thermal Enthalpies -690.032949 Eh
Sum of electronic and thermal Free Energies -690.087637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6726 0.8362 -0.5971 1.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6624 -85.6272 -95.3548 6.9792 -5.1425 5.0240

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