GENERAL INFO

Title: 000272520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22O3
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: -733.306308291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9175 0.0662 -1.3139 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7838 -94.7498 -108.1835 1.8576 -2.0165 -0.5292

JOB |

Energies

Energy Value Units
SCF Done: -733.306292982 Eh
Zero-point correction 0.326307 Eh
Thermal correction to Energy 0.344802 Eh
Thermal correction to Enthalpy 0.345746 Eh
Thermal correction to Gibbs Free Energy 0.278019 Eh
Sum of electronic and zero-point Energies -732.979986 Eh
Sum of electronic and thermal Energies -732.961491 Eh
Sum of electronic and thermal Enthalpies -732.960547 Eh
Sum of electronic and thermal Free Energies -733.028274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 0.2754 -1.1748 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2256 -95.4516 -107.7820 0.4960 -0.1223 0.6549

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