GENERAL INFO

Title: 000257838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O2
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: -809.179285306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0645 0.4789 0.0939 0.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7901 -115.3194 -100.9938 6.0378 -24.9162 -3.9876

JOB |

Energies

Energy Value Units
SCF Done: -809.179254135 Eh
Zero-point correction 0.324293 Eh
Thermal correction to Energy 0.343081 Eh
Thermal correction to Enthalpy 0.344026 Eh
Thermal correction to Gibbs Free Energy 0.271427 Eh
Sum of electronic and zero-point Energies -808.854961 Eh
Sum of electronic and thermal Energies -808.836173 Eh
Sum of electronic and thermal Enthalpies -808.835228 Eh
Sum of electronic and thermal Free Energies -808.907827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 -0.4873 -0.0270 0.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5061 -116.1392 -100.4528 -2.5448 25.6241 -1.8250

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