GENERAL INFO

Title: 000190823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -535.384004486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4185 1.6955 -1.4129 3.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1350 -75.0254 -65.4673 0.7833 -5.3242 -6.2088

JOB |

Energies

Energy Value Units
SCF Done: -535.384001710 Eh
Zero-point correction 0.143441 Eh
Thermal correction to Energy 0.156246 Eh
Thermal correction to Enthalpy 0.157190 Eh
Thermal correction to Gibbs Free Energy 0.102484 Eh
Sum of electronic and zero-point Energies -535.240561 Eh
Sum of electronic and thermal Energies -535.227756 Eh
Sum of electronic and thermal Enthalpies -535.226812 Eh
Sum of electronic and thermal Free Energies -535.281517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3791 1.8313 1.3063 3.2742

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0934 -74.1783 -66.7605 -0.4669 -4.9279 6.6077

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