GENERAL INFO

Title: 000021979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.917245914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2200 -0.9658 0.4643 1.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6548 -79.1627 -82.8784 -7.0178 7.5909 1.0111

JOB |

Energies

Energy Value Units
SCF Done: -617.917208700 Eh
Zero-point correction 0.288372 Eh
Thermal correction to Energy 0.303961 Eh
Thermal correction to Enthalpy 0.304905 Eh
Thermal correction to Gibbs Free Energy 0.244820 Eh
Sum of electronic and zero-point Energies -617.628836 Eh
Sum of electronic and thermal Energies -617.613248 Eh
Sum of electronic and thermal Enthalpies -617.612303 Eh
Sum of electronic and thermal Free Energies -617.672388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2065 -0.9479 0.5314 1.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6019 -79.2221 -82.9178 -6.5934 8.0528 0.7917

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