GENERAL INFO

Title: 000139832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74151
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: -959.512906732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 3.5318 4.4691 5.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1635 -122.4410 -128.4221 19.4691 2.2670 -8.6316

JOB |

Energies

Energy Value Units
SCF Done: -959.512892697 Eh
Zero-point correction 0.332629 Eh
Thermal correction to Energy 0.353352 Eh
Thermal correction to Enthalpy 0.354296 Eh
Thermal correction to Gibbs Free Energy 0.282402 Eh
Sum of electronic and zero-point Energies -959.180264 Eh
Sum of electronic and thermal Energies -959.159541 Eh
Sum of electronic and thermal Enthalpies -959.158597 Eh
Sum of electronic and thermal Free Energies -959.230491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1947 2.9324 -4.8866 5.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1465 -120.3060 -130.2875 -18.9156 4.5441 7.8425

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