GENERAL INFO

Title: 000066654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39261
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: -688.293081966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6656 -7.6389 -0.1452 8.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6312 -82.6696 -83.8140 0.3539 -0.5518 0.6247

JOB |

Energies

Energy Value Units
SCF Done: -688.293027916 Eh
Zero-point correction 0.201672 Eh
Thermal correction to Energy 0.215591 Eh
Thermal correction to Enthalpy 0.216535 Eh
Thermal correction to Gibbs Free Energy 0.161378 Eh
Sum of electronic and zero-point Energies -688.091356 Eh
Sum of electronic and thermal Energies -688.077437 Eh
Sum of electronic and thermal Enthalpies -688.076492 Eh
Sum of electronic and thermal Free Energies -688.131650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3380 6.8311 0.0056 8.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0367 -80.3330 -83.9317 0.3413 0.0002 -0.0186

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