GENERAL INFO

Title: 000069720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -614.309071210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7074 -0.0133 1.5785 1.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5391 -71.4778 -77.8211 0.0124 5.5190 0.0404

JOB |

Energies

Energy Value Units
SCF Done: -614.309066756 Eh
Zero-point correction 0.219934 Eh
Thermal correction to Energy 0.233102 Eh
Thermal correction to Enthalpy 0.234046 Eh
Thermal correction to Gibbs Free Energy 0.180417 Eh
Sum of electronic and zero-point Energies -614.089133 Eh
Sum of electronic and thermal Energies -614.075965 Eh
Sum of electronic and thermal Enthalpies -614.075021 Eh
Sum of electronic and thermal Free Energies -614.128650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6969 -0.0109 1.5832 1.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2614 -71.4778 -78.0181 -0.0137 5.2587 0.0054

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