GENERAL INFO

Title: 000226133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O3
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: -734.515499140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7134 0.9446 2.2752 2.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5834 -94.7521 -105.4490 -1.8098 -2.4706 -0.2365

JOB |

Energies

Energy Value Units
SCF Done: -734.515436988 Eh
Zero-point correction 0.351666 Eh
Thermal correction to Energy 0.369717 Eh
Thermal correction to Enthalpy 0.370661 Eh
Thermal correction to Gibbs Free Energy 0.305107 Eh
Sum of electronic and zero-point Energies -734.163771 Eh
Sum of electronic and thermal Energies -734.145720 Eh
Sum of electronic and thermal Enthalpies -734.144776 Eh
Sum of electronic and thermal Free Energies -734.210330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7006 1.2286 2.1396 2.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4650 -94.9834 -105.4322 -2.0249 -2.0744 -1.6421

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