GENERAL INFO

Title: 000191694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 5
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: -1110.69155810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3310 -4.0181 -1.6963 4.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7173 -134.3919 -135.6162 8.8724 5.0838 3.9645

JOB |

Energies

Energy Value Units
SCF Done: -1110.69157368 Eh
Zero-point correction 0.344301 Eh
Thermal correction to Energy 0.368571 Eh
Thermal correction to Enthalpy 0.369515 Eh
Thermal correction to Gibbs Free Energy 0.289915 Eh
Sum of electronic and zero-point Energies -1110.347273 Eh
Sum of electronic and thermal Energies -1110.323003 Eh
Sum of electronic and thermal Enthalpies -1110.322059 Eh
Sum of electronic and thermal Free Energies -1110.401659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5671 4.1947 0.8590 4.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0250 -129.2125 -138.5635 11.1847 2.8038 0.4702

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