GENERAL INFO

Title: 000164266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 4
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: -959.397393115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1105 3.8359 1.8374 4.2547

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5412 -113.8149 -127.2909 12.6944 1.7293 -5.2129

JOB |

Energies

Energy Value Units
SCF Done: -959.397389846 Eh
Zero-point correction 0.327802 Eh
Thermal correction to Energy 0.350992 Eh
Thermal correction to Enthalpy 0.351937 Eh
Thermal correction to Gibbs Free Energy 0.271837 Eh
Sum of electronic and zero-point Energies -959.069588 Eh
Sum of electronic and thermal Energies -959.046397 Eh
Sum of electronic and thermal Enthalpies -959.045453 Eh
Sum of electronic and thermal Free Energies -959.125552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2871 3.6798 2.1160 4.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3163 -112.4985 -126.9223 12.7933 5.5339 -2.6658

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