GENERAL INFO

Title: 000265103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O4
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: -610.973324044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3681 -77.2311 -70.8053 10.6030 0.0044 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -610.973324249 Eh
Zero-point correction 0.166682 Eh
Thermal correction to Energy 0.180333 Eh
Thermal correction to Enthalpy 0.181278 Eh
Thermal correction to Gibbs Free Energy 0.124696 Eh
Sum of electronic and zero-point Energies -610.806642 Eh
Sum of electronic and thermal Energies -610.792991 Eh
Sum of electronic and thermal Enthalpies -610.792047 Eh
Sum of electronic and thermal Free Energies -610.848628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2507 -77.3485 -70.8053 10.4245 -0.0009 -0.0002

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