GENERAL INFO

Title: 000141688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -883.106783863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9058 -2.8002 4.9413 5.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1170 -111.4411 -114.3055 4.7965 0.6197 3.9842

JOB |

Energies

Energy Value Units
SCF Done: -883.106749889 Eh
Zero-point correction 0.303687 Eh
Thermal correction to Energy 0.324069 Eh
Thermal correction to Enthalpy 0.325013 Eh
Thermal correction to Gibbs Free Energy 0.252944 Eh
Sum of electronic and zero-point Energies -882.803063 Eh
Sum of electronic and thermal Energies -882.782681 Eh
Sum of electronic and thermal Enthalpies -882.781737 Eh
Sum of electronic and thermal Free Energies -882.853806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 5.7520 -0.0142 5.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8870 -113.1694 -110.7585 0.0224 -0.6637 0.0415

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