GENERAL INFO

Title: 000071889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -616.756610365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3730 2.2548 1.7115 3.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6003 -84.5522 -76.0532 9.1827 3.6132 -3.9281

JOB |

Energies

Energy Value Units
SCF Done: -616.756545432 Eh
Zero-point correction 0.267288 Eh
Thermal correction to Energy 0.280412 Eh
Thermal correction to Enthalpy 0.281356 Eh
Thermal correction to Gibbs Free Energy 0.228443 Eh
Sum of electronic and zero-point Energies -616.489257 Eh
Sum of electronic and thermal Energies -616.476134 Eh
Sum of electronic and thermal Enthalpies -616.475189 Eh
Sum of electronic and thermal Free Energies -616.528103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3709 2.7690 0.5943 3.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5958 -86.0697 -74.5624 9.8594 -0.6408 0.7430

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