GENERAL INFO

Title: 000123074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -689.057023394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.5198 0.0007 0.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7215 -73.8002 -97.3502 0.0017 2.0779 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -689.057023127 Eh
Zero-point correction 0.197818 Eh
Thermal correction to Energy 0.209520 Eh
Thermal correction to Enthalpy 0.210464 Eh
Thermal correction to Gibbs Free Energy 0.160454 Eh
Sum of electronic and zero-point Energies -688.859205 Eh
Sum of electronic and thermal Energies -688.847503 Eh
Sum of electronic and thermal Enthalpies -688.846559 Eh
Sum of electronic and thermal Free Energies -688.896569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.5198 0.0007 0.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7101 -73.8841 -97.3617 0.0015 2.0455 0.0027

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