GENERAL INFO

Title: 000271483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O2
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: -810.373923841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1386 0.5885 -2.1900 3.1170

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2223 -106.9928 -114.9527 15.9669 -4.4122 6.4477

JOB |

Energies

Energy Value Units
SCF Done: -810.373828546 Eh
Zero-point correction 0.348954 Eh
Thermal correction to Energy 0.366854 Eh
Thermal correction to Enthalpy 0.367798 Eh
Thermal correction to Gibbs Free Energy 0.304155 Eh
Sum of electronic and zero-point Energies -810.024874 Eh
Sum of electronic and thermal Energies -810.006974 Eh
Sum of electronic and thermal Enthalpies -810.006030 Eh
Sum of electronic and thermal Free Energies -810.069673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0832 0.7183 2.2049 3.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2403 -109.4615 -115.3659 -17.4744 -4.1956 -6.6036

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