GENERAL INFO

Title: 000077552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -534.374166562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4242 2.6248 -0.0013 6.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6505 -64.3269 -70.4272 3.6947 -0.0071 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -534.374166756 Eh
Zero-point correction 0.127941 Eh
Thermal correction to Energy 0.137501 Eh
Thermal correction to Enthalpy 0.138445 Eh
Thermal correction to Gibbs Free Energy 0.092137 Eh
Sum of electronic and zero-point Energies -534.246226 Eh
Sum of electronic and thermal Energies -534.236666 Eh
Sum of electronic and thermal Enthalpies -534.235721 Eh
Sum of electronic and thermal Free Energies -534.282029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3938 -2.6981 0.0013 6.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4116 -64.3589 -70.4272 -3.7610 0.0072 -0.0040

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