GENERAL INFO

Title: 000145397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -732.109642574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8979 -1.0111 -2.9867 3.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7471 -90.3433 -99.9424 2.4259 6.8854 0.1560

JOB |

Energies

Energy Value Units
SCF Done: -732.109713254 Eh
Zero-point correction 0.310302 Eh
Thermal correction to Energy 0.325291 Eh
Thermal correction to Enthalpy 0.326235 Eh
Thermal correction to Gibbs Free Energy 0.268685 Eh
Sum of electronic and zero-point Energies -731.799412 Eh
Sum of electronic and thermal Energies -731.784422 Eh
Sum of electronic and thermal Enthalpies -731.783478 Eh
Sum of electronic and thermal Free Energies -731.841028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7212 1.2167 -2.9576 3.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9238 -90.9780 -100.3077 2.5621 -6.4831 1.1015

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