GENERAL INFO

Title: 000115780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89931
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: -732.090519899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3568 0.2017 -0.1567 3.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0649 -91.0091 -100.3641 -8.1361 -0.7137 1.0056

JOB |

Energies

Energy Value Units
SCF Done: -732.090537812 Eh
Zero-point correction 0.304340 Eh
Thermal correction to Energy 0.322449 Eh
Thermal correction to Enthalpy 0.323393 Eh
Thermal correction to Gibbs Free Energy 0.257085 Eh
Sum of electronic and zero-point Energies -731.786198 Eh
Sum of electronic and thermal Energies -731.768089 Eh
Sum of electronic and thermal Enthalpies -731.767145 Eh
Sum of electronic and thermal Free Energies -731.833453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3659 0.0641 -0.0339 3.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7490 -90.3875 -100.4205 -6.7860 -1.1902 0.8776

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