GENERAL INFO

Title: 000156585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 3
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: -576.264985845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2029 -1.9527 -0.0153 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6258 -71.3436 -69.6730 -1.5280 7.1467 -3.0502

JOB |

Energies

Energy Value Units
SCF Done: -576.264966345 Eh
Zero-point correction 0.217178 Eh
Thermal correction to Energy 0.229329 Eh
Thermal correction to Enthalpy 0.230273 Eh
Thermal correction to Gibbs Free Energy 0.177491 Eh
Sum of electronic and zero-point Energies -576.047788 Eh
Sum of electronic and thermal Energies -576.035638 Eh
Sum of electronic and thermal Enthalpies -576.034693 Eh
Sum of electronic and thermal Free Energies -576.087475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1548 1.9983 -0.1734 2.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6277 -71.3850 -70.5506 1.6607 -7.5875 -2.8828

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