GENERAL INFO

Title: 000140113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73952
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: -611.950654314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8918 -0.5584 0.9259 3.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8983 -79.1852 -77.7759 6.3667 3.4149 3.7971

JOB |

Energies

Energy Value Units
SCF Done: -611.950670215 Eh
Zero-point correction 0.175548 Eh
Thermal correction to Energy 0.187969 Eh
Thermal correction to Enthalpy 0.188913 Eh
Thermal correction to Gibbs Free Energy 0.136043 Eh
Sum of electronic and zero-point Energies -611.775122 Eh
Sum of electronic and thermal Energies -611.762702 Eh
Sum of electronic and thermal Enthalpies -611.761757 Eh
Sum of electronic and thermal Free Energies -611.814627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9338 0.0062 0.9628 3.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3819 -82.2102 -76.4248 -2.2221 -3.8407 -0.3388

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