GENERAL INFO

Title: 000061658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44752
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: -614.332561505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6097 -0.9601 -1.8851 2.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5312 -73.9669 -81.1232 -1.7117 -3.0781 -5.3215

JOB |

Energies

Energy Value Units
SCF Done: -614.332568173 Eh
Zero-point correction 0.220833 Eh
Thermal correction to Energy 0.234495 Eh
Thermal correction to Enthalpy 0.235439 Eh
Thermal correction to Gibbs Free Energy 0.178222 Eh
Sum of electronic and zero-point Energies -614.111735 Eh
Sum of electronic and thermal Energies -614.098074 Eh
Sum of electronic and thermal Enthalpies -614.097129 Eh
Sum of electronic and thermal Free Energies -614.154346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5650 0.7791 -2.0031 2.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7911 -72.9729 -81.8899 -1.0873 2.3938 4.4504

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