GENERAL INFO

Title: 000297384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O3
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: -732.072369847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9709 1.7104 -1.5283 3.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5434 -88.2905 -98.7309 7.0804 5.4746 6.3103

JOB |

Energies

Energy Value Units
SCF Done: -732.072348583 Eh
Zero-point correction 0.302526 Eh
Thermal correction to Energy 0.321244 Eh
Thermal correction to Enthalpy 0.322189 Eh
Thermal correction to Gibbs Free Energy 0.257172 Eh
Sum of electronic and zero-point Energies -731.769823 Eh
Sum of electronic and thermal Energies -731.751104 Eh
Sum of electronic and thermal Enthalpies -731.750160 Eh
Sum of electronic and thermal Free Energies -731.815176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0011 1.5867 1.6197 3.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4245 -87.3370 -100.3226 -7.8456 4.8820 -4.5962

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