GENERAL INFO

Title: 000087303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57003
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: -611.968123684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0805 1.7770 0.0002 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9498 -77.4666 -76.0025 12.6852 0.0007 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -611.968122953 Eh
Zero-point correction 0.176602 Eh
Thermal correction to Energy 0.188388 Eh
Thermal correction to Enthalpy 0.189332 Eh
Thermal correction to Gibbs Free Energy 0.139524 Eh
Sum of electronic and zero-point Energies -611.791521 Eh
Sum of electronic and thermal Energies -611.779735 Eh
Sum of electronic and thermal Enthalpies -611.778790 Eh
Sum of electronic and thermal Free Energies -611.828599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0852 -1.7768 -0.0002 1.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8991 -77.7516 -76.0025 -12.5014 -0.0007 -0.0013

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