GENERAL INFO

Title: 000080922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50345
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: -614.295278178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8943 0.4094 1.0046 1.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2862 -71.3668 -76.1576 -5.4913 0.8937 -0.5675

JOB |

Energies

Energy Value Units
SCF Done: -614.295338746 Eh
Zero-point correction 0.218774 Eh
Thermal correction to Energy 0.233737 Eh
Thermal correction to Enthalpy 0.234681 Eh
Thermal correction to Gibbs Free Energy 0.175035 Eh
Sum of electronic and zero-point Energies -614.076564 Eh
Sum of electronic and thermal Energies -614.061602 Eh
Sum of electronic and thermal Enthalpies -614.060658 Eh
Sum of electronic and thermal Free Energies -614.120303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 -0.4014 -1.0120 1.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2633 -77.3438 -75.8251 0.4893 0.5199 -0.1115

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