GENERAL INFO

Title: 000167541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103370
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: -535.529602547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8229 4.5371 0.0021 5.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2489 -62.1217 -72.1691 -5.1090 -0.0044 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -535.529595758 Eh
Zero-point correction 0.147993 Eh
Thermal correction to Energy 0.159140 Eh
Thermal correction to Enthalpy 0.160084 Eh
Thermal correction to Gibbs Free Energy 0.110759 Eh
Sum of electronic and zero-point Energies -535.381603 Eh
Sum of electronic and thermal Energies -535.370456 Eh
Sum of electronic and thermal Enthalpies -535.369512 Eh
Sum of electronic and thermal Free Energies -535.418837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9766 -4.4031 -0.0013 5.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6743 -62.0672 -72.1691 5.7872 0.0070 0.0048

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