GENERAL INFO

Title: 000170114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102560
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: -614.301118369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2034 1.2719 0.1685 1.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1520 -72.8789 -77.9785 4.1268 -0.9714 -3.0572

JOB |

Energies

Energy Value Units
SCF Done: -614.301133346 Eh
Zero-point correction 0.219370 Eh
Thermal correction to Energy 0.233917 Eh
Thermal correction to Enthalpy 0.234861 Eh
Thermal correction to Gibbs Free Energy 0.178420 Eh
Sum of electronic and zero-point Energies -614.081763 Eh
Sum of electronic and thermal Energies -614.067216 Eh
Sum of electronic and thermal Enthalpies -614.066272 Eh
Sum of electronic and thermal Free Energies -614.122714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2262 -1.2642 0.1943 1.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4051 -72.8349 -78.0067 4.2049 1.1589 3.1348

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