GENERAL INFO

Title: 000277168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.308243071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 3.6705 0.1844 3.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5663 -80.8032 -78.4781 0.2847 -1.8778 -0.1929

JOB |

Energies

Energy Value Units
SCF Done: -614.308256809 Eh
Zero-point correction 0.221305 Eh
Thermal correction to Energy 0.234647 Eh
Thermal correction to Enthalpy 0.235591 Eh
Thermal correction to Gibbs Free Energy 0.178080 Eh
Sum of electronic and zero-point Energies -614.086952 Eh
Sum of electronic and thermal Energies -614.073610 Eh
Sum of electronic and thermal Enthalpies -614.072666 Eh
Sum of electronic and thermal Free Energies -614.130177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.0039 -3.6755 3.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8657 -78.1617 -81.5109 -2.8809 0.0054 -0.0066

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