GENERAL INFO

Title: 000157567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94984
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: -688.267305751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1008 -1.4175 0.0175 1.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5055 -83.2922 -83.9020 -16.7970 -0.0199 0.1187

JOB |

Energies

Energy Value Units
SCF Done: -688.267315686 Eh
Zero-point correction 0.202014 Eh
Thermal correction to Energy 0.216549 Eh
Thermal correction to Enthalpy 0.217493 Eh
Thermal correction to Gibbs Free Energy 0.158088 Eh
Sum of electronic and zero-point Energies -688.065301 Eh
Sum of electronic and thermal Energies -688.050767 Eh
Sum of electronic and thermal Enthalpies -688.049823 Eh
Sum of electronic and thermal Free Energies -688.109228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 -1.4167 0.0216 1.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2699 -83.5453 -83.9029 -16.4746 0.0119 0.1280

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