GENERAL INFO

Title: 000079233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -688.285090692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0572 4.0688 0.7210 4.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2926 -80.2048 -84.0067 -4.5669 -1.9314 0.6188

JOB |

Energies

Energy Value Units
SCF Done: -688.285074917 Eh
Zero-point correction 0.202597 Eh
Thermal correction to Energy 0.216679 Eh
Thermal correction to Enthalpy 0.217623 Eh
Thermal correction to Gibbs Free Energy 0.159808 Eh
Sum of electronic and zero-point Energies -688.082478 Eh
Sum of electronic and thermal Energies -688.068396 Eh
Sum of electronic and thermal Enthalpies -688.067452 Eh
Sum of electronic and thermal Free Energies -688.125267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0871 -4.1245 0.0003 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2465 -80.4977 -84.1637 4.8866 0.0197 -0.0020

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