GENERAL INFO

Title: 000007715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4165
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: -614.310495679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8045 1.3523 0.9760 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0447 -74.4890 -80.4816 -13.3406 -5.8343 -3.3957

JOB |

Energies

Energy Value Units
SCF Done: -614.310464157 Eh
Zero-point correction 0.222271 Eh
Thermal correction to Energy 0.235689 Eh
Thermal correction to Enthalpy 0.236633 Eh
Thermal correction to Gibbs Free Energy 0.179666 Eh
Sum of electronic and zero-point Energies -614.088194 Eh
Sum of electronic and thermal Energies -614.074775 Eh
Sum of electronic and thermal Enthalpies -614.073831 Eh
Sum of electronic and thermal Free Energies -614.130798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7868 -1.1242 -1.2432 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2585 -73.4602 -81.6358 11.5007 8.0490 -1.9609

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