GENERAL INFO

Title: 000240836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
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: -650.228132168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 -1.4916 0.2299 1.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7496 -78.2317 -81.3788 1.1601 7.6043 -0.5123

JOB |

Energies

Energy Value Units
SCF Done: -650.228156441 Eh
Zero-point correction 0.197885 Eh
Thermal correction to Energy 0.210622 Eh
Thermal correction to Enthalpy 0.211567 Eh
Thermal correction to Gibbs Free Energy 0.155200 Eh
Sum of electronic and zero-point Energies -650.030271 Eh
Sum of electronic and thermal Energies -650.017534 Eh
Sum of electronic and thermal Enthalpies -650.016590 Eh
Sum of electronic and thermal Free Energies -650.072957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 0.0049 -1.5096 1.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6530 -81.5570 -78.1842 -7.6175 -0.0417 0.0068

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