GENERAL INFO

Title: 000130592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -958.217615783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1896 3.5765 -1.0281 3.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1654 -101.0665 -129.7509 -12.2893 7.0377 3.4233

JOB |

Energies

Energy Value Units
SCF Done: -958.217642089 Eh
Zero-point correction 0.308150 Eh
Thermal correction to Energy 0.329230 Eh
Thermal correction to Enthalpy 0.330174 Eh
Thermal correction to Gibbs Free Energy 0.256985 Eh
Sum of electronic and zero-point Energies -957.909492 Eh
Sum of electronic and thermal Energies -957.888412 Eh
Sum of electronic and thermal Enthalpies -957.887468 Eh
Sum of electronic and thermal Free Energies -957.960658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1392 -3.5125 1.2364 3.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3545 -100.3360 -130.5951 12.0505 -7.1495 2.1130

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