GENERAL INFO

Title: 000106763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86368
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: -732.098661071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 -1.5143 -1.2792 1.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6149 -94.7973 -103.6774 -5.3796 -1.3010 -8.7620

JOB |

Energies

Energy Value Units
SCF Done: -732.098530097 Eh
Zero-point correction 0.302867 Eh
Thermal correction to Energy 0.321127 Eh
Thermal correction to Enthalpy 0.322071 Eh
Thermal correction to Gibbs Free Energy 0.256141 Eh
Sum of electronic and zero-point Energies -731.795663 Eh
Sum of electronic and thermal Energies -731.777403 Eh
Sum of electronic and thermal Enthalpies -731.776459 Eh
Sum of electronic and thermal Free Energies -731.842389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3806 -1.3763 -1.3912 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5077 -94.5431 -105.0502 -4.2235 -0.6010 -8.1198

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