GENERAL INFO

Title: 000171338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.771397211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 0.2064 -1.5322 1.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4800 -86.0614 -87.3740 -1.2858 1.0892 -0.4623

JOB |

Energies

Energy Value Units
SCF Done: -581.771422913 Eh
Zero-point correction 0.295898 Eh
Thermal correction to Energy 0.310493 Eh
Thermal correction to Enthalpy 0.311438 Eh
Thermal correction to Gibbs Free Energy 0.256597 Eh
Sum of electronic and zero-point Energies -581.475525 Eh
Sum of electronic and thermal Energies -581.460929 Eh
Sum of electronic and thermal Enthalpies -581.459985 Eh
Sum of electronic and thermal Free Energies -581.514825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2887 -0.2455 -1.5324 1.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6405 -85.9313 -87.2495 -1.6093 -1.1629 0.4757

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