GENERAL INFO

Title: 000040066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25863
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: -535.597158408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9660 2.0640 0.6539 4.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7836 -62.2292 -72.0795 2.8534 0.8645 -1.1159

JOB |

Energies

Energy Value Units
SCF Done: -535.597162519 Eh
Zero-point correction 0.151667 Eh
Thermal correction to Energy 0.161182 Eh
Thermal correction to Enthalpy 0.162126 Eh
Thermal correction to Gibbs Free Energy 0.116515 Eh
Sum of electronic and zero-point Energies -535.445496 Eh
Sum of electronic and thermal Energies -535.435981 Eh
Sum of electronic and thermal Enthalpies -535.435037 Eh
Sum of electronic and thermal Free Energies -535.480647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9949 -2.0379 0.5509 4.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3201 -62.1578 -71.9798 2.5072 -0.5797 1.2343

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