GENERAL INFO

Title: 000075958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -573.493994768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0528 1.6750 -0.0012 3.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9585 -76.8594 -75.4783 -6.2169 -0.0351 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -573.493994286 Eh
Zero-point correction 0.148541 Eh
Thermal correction to Energy 0.162576 Eh
Thermal correction to Enthalpy 0.163520 Eh
Thermal correction to Gibbs Free Energy 0.105745 Eh
Sum of electronic and zero-point Energies -573.345453 Eh
Sum of electronic and thermal Energies -573.331418 Eh
Sum of electronic and thermal Enthalpies -573.330474 Eh
Sum of electronic and thermal Free Energies -573.388249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0395 -1.6991 0.0029 3.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5901 -77.2285 -75.4782 5.7042 0.0251 -0.0027

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