GENERAL INFO

Title: 000201640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119442
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: -573.650289451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8989 -2.5642 0.0000 3.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1793 -74.4242 -79.3686 13.6860 -0.0003 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -573.650287570 Eh
Zero-point correction 0.156798 Eh
Thermal correction to Energy 0.167187 Eh
Thermal correction to Enthalpy 0.168131 Eh
Thermal correction to Gibbs Free Energy 0.119737 Eh
Sum of electronic and zero-point Energies -573.493490 Eh
Sum of electronic and thermal Energies -573.483100 Eh
Sum of electronic and thermal Enthalpies -573.482156 Eh
Sum of electronic and thermal Free Energies -573.530551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9306 2.5404 0.0000 3.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5075 -74.0275 -79.3685 -13.7792 0.0005 -0.0011

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