GENERAL INFO

Title: 000089832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57787
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: -688.288766148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0848 0.6556 -0.0224 4.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7282 -76.1696 -83.9902 11.9969 0.1318 0.0265

JOB |

Energies

Energy Value Units
SCF Done: -688.288783452 Eh
Zero-point correction 0.202015 Eh
Thermal correction to Energy 0.216492 Eh
Thermal correction to Enthalpy 0.217437 Eh
Thermal correction to Gibbs Free Energy 0.158316 Eh
Sum of electronic and zero-point Energies -688.086769 Eh
Sum of electronic and thermal Energies -688.072291 Eh
Sum of electronic and thermal Enthalpies -688.071347 Eh
Sum of electronic and thermal Free Energies -688.130467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0681 -0.7511 0.0399 4.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7420 -76.7584 -83.9936 -11.6733 0.0124 0.1966

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