GENERAL INFO

Title: 000263175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.491778217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8802 0.5451 -0.2491 1.0649

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8332 -73.8161 -76.5875 -2.7997 -2.4356 -5.3003

JOB |

Energies

Energy Value Units
SCF Done: -577.491784061 Eh
Zero-point correction 0.239420 Eh
Thermal correction to Energy 0.252759 Eh
Thermal correction to Enthalpy 0.253704 Eh
Thermal correction to Gibbs Free Energy 0.197164 Eh
Sum of electronic and zero-point Energies -577.252364 Eh
Sum of electronic and thermal Energies -577.239025 Eh
Sum of electronic and thermal Enthalpies -577.238080 Eh
Sum of electronic and thermal Free Energies -577.294620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8855 -0.5874 -0.0677 1.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0468 -71.4090 -78.7241 -2.2345 4.1125 3.8132

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