GENERAL INFO

Title: 000278617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176825
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: -809.168041043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1471 0.6847 0.7226 2.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7533 -106.1833 -110.5211 -7.3949 4.5648 3.1697

JOB |

Energies

Energy Value Units
SCF Done: -809.168051615 Eh
Zero-point correction 0.323342 Eh
Thermal correction to Energy 0.341794 Eh
Thermal correction to Enthalpy 0.342738 Eh
Thermal correction to Gibbs Free Energy 0.276365 Eh
Sum of electronic and zero-point Energies -808.844709 Eh
Sum of electronic and thermal Energies -808.826258 Eh
Sum of electronic and thermal Enthalpies -808.825314 Eh
Sum of electronic and thermal Free Energies -808.891687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0282 -1.0041 0.6900 2.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2846 -104.2412 -110.6271 -5.8659 -5.0559 -2.2390

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