GENERAL INFO

Title: 000092382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60030
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: -734.448319742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7187 2.9296 0.6545 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1105 -102.5243 -97.0242 -12.3605 -0.5871 -3.0103

JOB |

Energies

Energy Value Units
SCF Done: -734.448282142 Eh
Zero-point correction 0.346375 Eh
Thermal correction to Energy 0.365649 Eh
Thermal correction to Enthalpy 0.366593 Eh
Thermal correction to Gibbs Free Energy 0.295535 Eh
Sum of electronic and zero-point Energies -734.101907 Eh
Sum of electronic and thermal Energies -734.082633 Eh
Sum of electronic and thermal Enthalpies -734.081689 Eh
Sum of electronic and thermal Free Energies -734.152747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7039 -3.0082 -0.1113 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4631 -103.6259 -96.0674 12.6786 -1.5217 -1.9236

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