GENERAL INFO

Title: 000028500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -574.876369588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5772 5.2912 0.6057 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5681 -82.5106 -78.6590 -0.1851 0.9238 -1.2342

JOB |

Energies

Energy Value Units
SCF Done: -574.876365897 Eh
Zero-point correction 0.179035 Eh
Thermal correction to Energy 0.190328 Eh
Thermal correction to Enthalpy 0.191272 Eh
Thermal correction to Gibbs Free Energy 0.141044 Eh
Sum of electronic and zero-point Energies -574.697331 Eh
Sum of electronic and thermal Energies -574.686038 Eh
Sum of electronic and thermal Enthalpies -574.685094 Eh
Sum of electronic and thermal Free Energies -574.735322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2786 -5.3484 -0.1179 5.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6377 -82.2921 -78.3454 1.7062 -1.3869 0.4779

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