GENERAL INFO

Title: 000188529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 3
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: -885.550637982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8586 4.1105 -0.1462 5.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0233 -124.0642 -120.2189 -18.5171 0.9480 0.3007

JOB |

Energies

Energy Value Units
SCF Done: -885.550640973 Eh
Zero-point correction 0.352855 Eh
Thermal correction to Energy 0.372622 Eh
Thermal correction to Enthalpy 0.373566 Eh
Thermal correction to Gibbs Free Energy 0.300041 Eh
Sum of electronic and zero-point Energies -885.197786 Eh
Sum of electronic and thermal Energies -885.178019 Eh
Sum of electronic and thermal Enthalpies -885.177075 Eh
Sum of electronic and thermal Free Energies -885.250600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8591 -4.1122 -0.0566 5.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8330 -124.5445 -120.2078 -18.6529 -0.5408 -0.2278

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