GENERAL INFO

Title: 000179443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1033.38333631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7726 1.1621 -3.2291 3.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1807 -126.6589 -125.5823 25.9560 7.0751 -2.1654

JOB |

Energies

Energy Value Units
SCF Done: -1033.38331858 Eh
Zero-point correction 0.313297 Eh
Thermal correction to Energy 0.334701 Eh
Thermal correction to Enthalpy 0.335645 Eh
Thermal correction to Gibbs Free Energy 0.261828 Eh
Sum of electronic and zero-point Energies -1033.070022 Eh
Sum of electronic and thermal Energies -1033.048618 Eh
Sum of electronic and thermal Enthalpies -1033.047673 Eh
Sum of electronic and thermal Free Energies -1033.121491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6934 1.3702 3.1892 3.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8178 -124.2365 -125.8287 -25.9621 9.9016 1.1087

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