GENERAL INFO

Title: 000164020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1072.58213059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2448 -1.3369 2.0964 2.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9195 -119.1926 -139.3493 -4.4377 13.9284 5.1032

JOB |

Energies

Energy Value Units
SCF Done: -1072.58213032 Eh
Zero-point correction 0.338513 Eh
Thermal correction to Energy 0.362766 Eh
Thermal correction to Enthalpy 0.363711 Eh
Thermal correction to Gibbs Free Energy 0.283090 Eh
Sum of electronic and zero-point Energies -1072.243617 Eh
Sum of electronic and thermal Energies -1072.219364 Eh
Sum of electronic and thermal Enthalpies -1072.218420 Eh
Sum of electronic and thermal Free Energies -1072.299041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2366 -1.3393 2.0959 2.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7851 -118.6856 -140.0406 -4.7309 13.6593 4.6539

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