GENERAL INFO

Title: 000245397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152493
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: -733.317009741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5605 -0.2695 -0.8246 1.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4107 -99.5047 -96.5831 -0.8640 0.0068 4.5158

JOB |

Energies

Energy Value Units
SCF Done: -733.316926589 Eh
Zero-point correction 0.330776 Eh
Thermal correction to Energy 0.347452 Eh
Thermal correction to Enthalpy 0.348396 Eh
Thermal correction to Gibbs Free Energy 0.284628 Eh
Sum of electronic and zero-point Energies -732.986151 Eh
Sum of electronic and thermal Energies -732.969475 Eh
Sum of electronic and thermal Enthalpies -732.968531 Eh
Sum of electronic and thermal Free Energies -733.032299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5630 0.0158 0.8658 1.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4043 -101.8027 -94.5874 0.8540 0.1088 2.7118

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