GENERAL INFO

Title: 000127235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -884.332116379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0293 0.2849 3.1456 3.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9845 -106.5060 -128.3790 -0.7963 0.6050 1.3072

JOB |

Energies

Energy Value Units
SCF Done: -884.332114553 Eh
Zero-point correction 0.326825 Eh
Thermal correction to Energy 0.347657 Eh
Thermal correction to Enthalpy 0.348602 Eh
Thermal correction to Gibbs Free Energy 0.276401 Eh
Sum of electronic and zero-point Energies -884.005290 Eh
Sum of electronic and thermal Energies -883.984457 Eh
Sum of electronic and thermal Enthalpies -883.983513 Eh
Sum of electronic and thermal Free Energies -884.055713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0463 -0.2559 -3.1479 3.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9874 -106.5981 -128.3612 0.8331 -0.4285 1.0550

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