GENERAL INFO

Title: 000095468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -734.468074001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1356 0.4179 -0.4944 0.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7970 -106.5416 -94.3767 -2.2857 -3.5687 2.8747

JOB |

Energies

Energy Value Units
SCF Done: -734.468054406 Eh
Zero-point correction 0.352595 Eh
Thermal correction to Energy 0.370322 Eh
Thermal correction to Enthalpy 0.371266 Eh
Thermal correction to Gibbs Free Energy 0.303123 Eh
Sum of electronic and zero-point Energies -734.115460 Eh
Sum of electronic and thermal Energies -734.097733 Eh
Sum of electronic and thermal Enthalpies -734.096788 Eh
Sum of electronic and thermal Free Energies -734.164932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1368 0.0946 -0.6402 0.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7842 -100.5945 -100.3072 -3.8057 -1.7895 6.7222

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