GENERAL INFO

Title: 000045284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -733.285564501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2292 1.4062 1.3385 1.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8718 -92.0084 -99.7026 3.8748 0.2197 -3.7759

JOB |

Energies

Energy Value Units
SCF Done: -733.285575944 Eh
Zero-point correction 0.332069 Eh
Thermal correction to Energy 0.348035 Eh
Thermal correction to Enthalpy 0.348979 Eh
Thermal correction to Gibbs Free Energy 0.286101 Eh
Sum of electronic and zero-point Energies -732.953506 Eh
Sum of electronic and thermal Energies -732.937541 Eh
Sum of electronic and thermal Enthalpies -732.936597 Eh
Sum of electronic and thermal Free Energies -732.999474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2209 -1.3525 -1.3940 1.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6487 -91.9205 -100.0377 -3.6320 -0.6995 -3.3552

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