GENERAL INFO

Title: 000170659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102281
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: -581.767000309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1753 -2.9663 1.1206 3.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5195 -99.5467 -83.6077 3.1872 -1.2592 2.0389

JOB |

Energies

Energy Value Units
SCF Done: -581.766989640 Eh
Zero-point correction 0.293908 Eh
Thermal correction to Energy 0.310100 Eh
Thermal correction to Enthalpy 0.311044 Eh
Thermal correction to Gibbs Free Energy 0.249951 Eh
Sum of electronic and zero-point Energies -581.473082 Eh
Sum of electronic and thermal Energies -581.456889 Eh
Sum of electronic and thermal Enthalpies -581.455945 Eh
Sum of electronic and thermal Free Energies -581.517038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3196 -2.9070 -1.2370 3.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9182 -99.2628 -83.8709 -4.4893 -1.2844 -2.7433

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