GENERAL INFO

Title: 000272834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170925
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: -809.175114288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5136 1.3077 -0.4408 1.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2826 -113.4430 -104.7991 -0.4065 -4.9619 5.4073

JOB |

Energies

Energy Value Units
SCF Done: -809.175015687 Eh
Zero-point correction 0.323640 Eh
Thermal correction to Energy 0.342337 Eh
Thermal correction to Enthalpy 0.343282 Eh
Thermal correction to Gibbs Free Energy 0.276211 Eh
Sum of electronic and zero-point Energies -808.851375 Eh
Sum of electronic and thermal Energies -808.832678 Eh
Sum of electronic and thermal Enthalpies -808.831734 Eh
Sum of electronic and thermal Free Energies -808.898805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6589 1.2520 0.4102 1.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9334 -113.6999 -105.1260 -0.4667 -5.1618 -5.8941

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