GENERAL INFO

Title: 000034214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21402
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: -688.205752166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7999 3.7685 0.6179 3.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2045 -87.4952 -81.0722 2.3008 11.4120 6.4358

JOB |

Energies

Energy Value Units
SCF Done: -688.205727306 Eh
Zero-point correction 0.199229 Eh
Thermal correction to Energy 0.214201 Eh
Thermal correction to Enthalpy 0.215145 Eh
Thermal correction to Gibbs Free Energy 0.154927 Eh
Sum of electronic and zero-point Energies -688.006498 Eh
Sum of electronic and thermal Energies -687.991527 Eh
Sum of electronic and thermal Enthalpies -687.990582 Eh
Sum of electronic and thermal Free Energies -688.050801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4387 -3.1001 2.3279 3.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5321 -92.4565 -79.2453 -4.7697 -10.8456 0.8172

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