GENERAL INFO

Title: 000221244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.881825657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6682 -1.3611 -0.5468 1.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0421 -88.5341 -93.6696 -1.7794 -3.8074 -0.1076

JOB |

Energies

Energy Value Units
SCF Done: -656.881810328 Eh
Zero-point correction 0.297292 Eh
Thermal correction to Energy 0.314493 Eh
Thermal correction to Enthalpy 0.315437 Eh
Thermal correction to Gibbs Free Energy 0.252940 Eh
Sum of electronic and zero-point Energies -656.584518 Eh
Sum of electronic and thermal Energies -656.567317 Eh
Sum of electronic and thermal Enthalpies -656.566373 Eh
Sum of electronic and thermal Free Energies -656.628870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6469 -1.3518 0.5933 1.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1657 -88.4708 -93.6180 1.7594 -3.9280 -0.1357

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