GENERAL INFO

Title: 000148324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 1
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: -613.854732336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7562 1.1376 2.0758 2.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4644 -76.3357 -94.3239 -3.2881 -6.3246 -5.8638

JOB |

Energies

Energy Value Units
SCF Done: -613.854734369 Eh
Zero-point correction 0.194462 Eh
Thermal correction to Energy 0.204986 Eh
Thermal correction to Enthalpy 0.205930 Eh
Thermal correction to Gibbs Free Energy 0.158327 Eh
Sum of electronic and zero-point Energies -613.660272 Eh
Sum of electronic and thermal Energies -613.649749 Eh
Sum of electronic and thermal Enthalpies -613.648805 Eh
Sum of electronic and thermal Free Energies -613.696407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7669 1.0781 -2.1034 2.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4670 -75.9827 -94.5505 3.0823 -6.4220 5.2926

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