GENERAL INFO

Title: 000083063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52048
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: -611.973234523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9080 0.7213 -0.1793 3.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5209 -76.4385 -76.6501 -16.8693 4.9622 0.0412

JOB |

Energies

Energy Value Units
SCF Done: -611.973205205 Eh
Zero-point correction 0.175199 Eh
Thermal correction to Energy 0.188024 Eh
Thermal correction to Enthalpy 0.188968 Eh
Thermal correction to Gibbs Free Energy 0.134539 Eh
Sum of electronic and zero-point Energies -611.798006 Eh
Sum of electronic and thermal Energies -611.785181 Eh
Sum of electronic and thermal Enthalpies -611.784237 Eh
Sum of electronic and thermal Free Energies -611.838666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9394 0.6060 0.0216 3.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5703 -74.9459 -76.6159 -17.9765 0.0205 0.0248

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