GENERAL INFO

Title: 000092837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59704
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: -616.728024356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0555 2.9775 -2.1477 3.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2216 -76.3816 -83.9346 -11.9638 1.8165 2.5484

JOB |

Energies

Energy Value Units
SCF Done: -616.728023735 Eh
Zero-point correction 0.264663 Eh
Thermal correction to Energy 0.280650 Eh
Thermal correction to Enthalpy 0.281594 Eh
Thermal correction to Gibbs Free Energy 0.218038 Eh
Sum of electronic and zero-point Energies -616.463361 Eh
Sum of electronic and thermal Energies -616.447374 Eh
Sum of electronic and thermal Enthalpies -616.446429 Eh
Sum of electronic and thermal Free Energies -616.509986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0358 2.8733 -2.2855 3.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0417 -76.3422 -84.2669 -11.6546 2.0680 2.2671

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