GENERAL INFO

Title: 000069203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42538
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: -614.330711957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2473 -3.3827 -0.1497 3.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6552 -82.5616 -79.1716 5.3340 0.2088 -0.2078

JOB |

Energies

Energy Value Units
SCF Done: -614.330711880 Eh
Zero-point correction 0.220834 Eh
Thermal correction to Energy 0.234641 Eh
Thermal correction to Enthalpy 0.235585 Eh
Thermal correction to Gibbs Free Energy 0.178192 Eh
Sum of electronic and zero-point Energies -614.109878 Eh
Sum of electronic and thermal Energies -614.096071 Eh
Sum of electronic and thermal Enthalpies -614.095127 Eh
Sum of electronic and thermal Free Energies -614.152520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 -3.3871 0.0207 3.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6887 -82.5196 -79.1602 -5.8532 0.0714 0.0386

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