GENERAL INFO

Title: 000263284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3
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: -884.290416570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2976 4.1415 -1.8946 4.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6162 -138.6079 -99.6626 -11.3685 0.7115 -2.4794

JOB |

Energies

Energy Value Units
SCF Done: -884.290371827 Eh
Zero-point correction 0.329467 Eh
Thermal correction to Energy 0.349057 Eh
Thermal correction to Enthalpy 0.350002 Eh
Thermal correction to Gibbs Free Energy 0.280036 Eh
Sum of electronic and zero-point Energies -883.960904 Eh
Sum of electronic and thermal Energies -883.941314 Eh
Sum of electronic and thermal Enthalpies -883.940370 Eh
Sum of electronic and thermal Free Energies -884.010336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4703 -4.2316 1.6447 4.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2469 -136.7637 -100.3166 11.5471 0.7959 -4.8772

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