GENERAL INFO

Title: 000196666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117600
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: -535.542652837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6812 -1.4623 -0.0575 2.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4138 -68.2110 -71.9789 -1.7025 -0.3179 0.1583

JOB |

Energies

Energy Value Units
SCF Done: -535.542658066 Eh
Zero-point correction 0.148474 Eh
Thermal correction to Energy 0.160010 Eh
Thermal correction to Enthalpy 0.160954 Eh
Thermal correction to Gibbs Free Energy 0.109282 Eh
Sum of electronic and zero-point Energies -535.394184 Eh
Sum of electronic and thermal Energies -535.382648 Eh
Sum of electronic and thermal Enthalpies -535.381704 Eh
Sum of electronic and thermal Free Energies -535.433376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6778 -1.4673 -0.0027 2.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1562 -68.0995 -71.9877 1.4893 0.0028 0.0046

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