GENERAL INFO

Title: 000078407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 3
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: -611.929896435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4989 0.8855 -2.0534 2.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7524 -74.0845 -79.9194 -5.4260 9.8184 1.8257

JOB |

Energies

Energy Value Units
SCF Done: -611.929892038 Eh
Zero-point correction 0.176097 Eh
Thermal correction to Energy 0.188184 Eh
Thermal correction to Enthalpy 0.189128 Eh
Thermal correction to Gibbs Free Energy 0.135799 Eh
Sum of electronic and zero-point Energies -611.753795 Eh
Sum of electronic and thermal Energies -611.741708 Eh
Sum of electronic and thermal Enthalpies -611.740764 Eh
Sum of electronic and thermal Free Energies -611.794093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4765 1.4223 -1.7450 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2009 -74.5175 -79.1245 -8.2867 7.7993 2.7788

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