GENERAL INFO

Title: 000076890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -802.492735114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8942 3.4973 1.4816 4.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1712 -102.3464 -101.0172 -28.2040 -10.0651 -3.0394

JOB |

Energies

Energy Value Units
SCF Done: -802.492777378 Eh
Zero-point correction 0.219515 Eh
Thermal correction to Energy 0.235366 Eh
Thermal correction to Enthalpy 0.236310 Eh
Thermal correction to Gibbs Free Energy 0.174667 Eh
Sum of electronic and zero-point Energies -802.273262 Eh
Sum of electronic and thermal Energies -802.257411 Eh
Sum of electronic and thermal Enthalpies -802.256467 Eh
Sum of electronic and thermal Free Energies -802.318110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0194 3.7001 -0.0310 4.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5238 -102.4616 -99.2255 30.6016 0.1051 0.0736

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