GENERAL INFO

Title: 000062784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 4
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: -650.209114006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 3.0778 0.0030 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7476 -80.9633 -77.3676 0.0078 -0.0036 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -650.209114006 Eh
Zero-point correction 0.194823 Eh
Thermal correction to Energy 0.209494 Eh
Thermal correction to Enthalpy 0.210438 Eh
Thermal correction to Gibbs Free Energy 0.150093 Eh
Sum of electronic and zero-point Energies -650.014291 Eh
Sum of electronic and thermal Energies -649.999620 Eh
Sum of electronic and thermal Enthalpies -649.998676 Eh
Sum of electronic and thermal Free Energies -650.059021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.0778 0.0001 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7477 -80.9696 -77.3676 0.0002 0.0044 -0.0001

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