GENERAL INFO

Title: 000186705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112312
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: -535.534808193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5019 0.0001 0.0000 1.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1601 -66.8699 -74.4085 -0.0006 0.0008 11.1813

JOB |

Energies

Energy Value Units
SCF Done: -535.534809863 Eh
Zero-point correction 0.152226 Eh
Thermal correction to Energy 0.160893 Eh
Thermal correction to Enthalpy 0.161837 Eh
Thermal correction to Gibbs Free Energy 0.118536 Eh
Sum of electronic and zero-point Energies -535.382584 Eh
Sum of electronic and thermal Energies -535.373917 Eh
Sum of electronic and thermal Enthalpies -535.372972 Eh
Sum of electronic and thermal Free Energies -535.416274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5019 0.0000 0.0000 1.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0250 -66.2638 -75.0144 0.0000 0.0000 10.9585

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