GENERAL INFO

Title: 000136938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69169
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: -535.606372424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9172 -4.0526 -0.0012 5.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4085 -63.7186 -71.9607 12.8917 -0.0010 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -535.606370333 Eh
Zero-point correction 0.150563 Eh
Thermal correction to Energy 0.159844 Eh
Thermal correction to Enthalpy 0.160788 Eh
Thermal correction to Gibbs Free Energy 0.115857 Eh
Sum of electronic and zero-point Energies -535.455807 Eh
Sum of electronic and thermal Energies -535.446526 Eh
Sum of electronic and thermal Enthalpies -535.445582 Eh
Sum of electronic and thermal Free Energies -535.490513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8206 4.1438 0.0012 5.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3027 -64.5646 -71.9608 -12.9461 0.0003 0.0030

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