GENERAL INFO

Title: 000020370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14906
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: -617.916758270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0286 -1.2447 1.0381 1.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6664 -93.0720 -78.3690 3.7409 -5.1593 2.4748

JOB |

Energies

Energy Value Units
SCF Done: -617.916654411 Eh
Zero-point correction 0.287914 Eh
Thermal correction to Energy 0.302734 Eh
Thermal correction to Enthalpy 0.303678 Eh
Thermal correction to Gibbs Free Energy 0.245360 Eh
Sum of electronic and zero-point Energies -617.628741 Eh
Sum of electronic and thermal Energies -617.613921 Eh
Sum of electronic and thermal Enthalpies -617.612977 Eh
Sum of electronic and thermal Free Energies -617.671294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9371 -1.0770 -1.2833 1.9196

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3895 -91.7114 -80.0153 -1.6055 -5.4226 -5.7226

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