GENERAL INFO

Title: 000074008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42834
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: -614.331640452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5703 3.3192 0.0108 3.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2936 -82.4770 -78.4468 8.9027 0.0501 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -614.331641738 Eh
Zero-point correction 0.220744 Eh
Thermal correction to Energy 0.233864 Eh
Thermal correction to Enthalpy 0.234808 Eh
Thermal correction to Gibbs Free Energy 0.179072 Eh
Sum of electronic and zero-point Energies -614.110898 Eh
Sum of electronic and thermal Energies -614.097778 Eh
Sum of electronic and thermal Enthalpies -614.096833 Eh
Sum of electronic and thermal Free Energies -614.152570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5835 -3.3169 0.0046 3.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6308 -82.3594 -78.4469 9.7427 -0.0018 -0.0049

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