GENERAL INFO

Title: 000250147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O3
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: -885.490834198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0135 -0.3027 -0.0015 3.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0397 -123.3041 -116.8956 -8.9915 7.8860 -2.9218

JOB |

Energies

Energy Value Units
SCF Done: -885.490822054 Eh
Zero-point correction 0.348246 Eh
Thermal correction to Energy 0.370045 Eh
Thermal correction to Enthalpy 0.370989 Eh
Thermal correction to Gibbs Free Energy 0.293648 Eh
Sum of electronic and zero-point Energies -885.142576 Eh
Sum of electronic and thermal Energies -885.120777 Eh
Sum of electronic and thermal Enthalpies -885.119833 Eh
Sum of electronic and thermal Free Energies -885.197174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0123 0.1858 0.2603 3.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6856 -116.2897 -124.4477 10.3347 5.9852 -0.2831

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