GENERAL INFO

Title: 000263283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167778
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: -809.163288637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4106 3.8215 -1.6748 4.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5791 -133.5012 -101.4474 -6.3656 1.0685 5.4077

JOB |

Energies

Energy Value Units
SCF Done: -809.163283714 Eh
Zero-point correction 0.325184 Eh
Thermal correction to Energy 0.343974 Eh
Thermal correction to Enthalpy 0.344919 Eh
Thermal correction to Gibbs Free Energy 0.275577 Eh
Sum of electronic and zero-point Energies -808.838100 Eh
Sum of electronic and thermal Energies -808.819309 Eh
Sum of electronic and thermal Enthalpies -808.818365 Eh
Sum of electronic and thermal Free Energies -808.887707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 -3.7829 -1.5944 4.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0739 -132.3103 -101.3555 -7.2400 -1.0469 -4.8565

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