GENERAL INFO

Title: 000253097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.065961103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0407 1.4951 -1.8971 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7492 -95.6849 -100.1071 7.2813 6.9082 0.1034

JOB |

Energies

Energy Value Units
SCF Done: -733.065956867 Eh
Zero-point correction 0.315142 Eh
Thermal correction to Energy 0.330937 Eh
Thermal correction to Enthalpy 0.331881 Eh
Thermal correction to Gibbs Free Energy 0.271090 Eh
Sum of electronic and zero-point Energies -732.750814 Eh
Sum of electronic and thermal Energies -732.735020 Eh
Sum of electronic and thermal Enthalpies -732.734076 Eh
Sum of electronic and thermal Free Energies -732.794867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 -1.4971 1.8957 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6371 -95.7512 -100.2055 -7.4238 -7.2611 0.0765

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