GENERAL INFO

Title: 000235971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136795
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: -884.337662696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1559 -1.4819 -0.8878 1.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9267 -109.1967 -123.7434 -11.0519 6.8097 0.8569

JOB |

Energies

Energy Value Units
SCF Done: -884.337664149 Eh
Zero-point correction 0.331176 Eh
Thermal correction to Energy 0.349616 Eh
Thermal correction to Enthalpy 0.350560 Eh
Thermal correction to Gibbs Free Energy 0.284324 Eh
Sum of electronic and zero-point Energies -884.006488 Eh
Sum of electronic and thermal Energies -883.988048 Eh
Sum of electronic and thermal Enthalpies -883.987104 Eh
Sum of electronic and thermal Free Energies -884.053340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1678 1.4882 -0.8747 1.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8833 -109.2320 -123.8561 -11.0914 -6.6754 -0.8095

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