GENERAL INFO

Title: 000073831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 4
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: -651.439017127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3661 -1.6918 -0.4164 1.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0479 -64.2887 -84.2803 -5.0643 6.4193 2.7032

JOB |

Energies

Energy Value Units
SCF Done: -651.439038329 Eh
Zero-point correction 0.216704 Eh
Thermal correction to Energy 0.232461 Eh
Thermal correction to Enthalpy 0.233405 Eh
Thermal correction to Gibbs Free Energy 0.171503 Eh
Sum of electronic and zero-point Energies -651.222334 Eh
Sum of electronic and thermal Energies -651.206578 Eh
Sum of electronic and thermal Enthalpies -651.205634 Eh
Sum of electronic and thermal Free Energies -651.267535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8680 1.5184 -0.3336 1.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0302 -72.6601 -83.2974 -4.7644 -5.3878 -5.6495

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