GENERAL INFO

Title: 000176471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106788
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: -1033.37582928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9415 -2.4449 -2.6950 4.6790

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1976 -116.7657 -127.7829 -5.7538 19.3631 -0.5935

JOB |

Energies

Energy Value Units
SCF Done: -1033.37580732 Eh
Zero-point correction 0.314180 Eh
Thermal correction to Energy 0.335329 Eh
Thermal correction to Enthalpy 0.336273 Eh
Thermal correction to Gibbs Free Energy 0.262712 Eh
Sum of electronic and zero-point Energies -1033.061627 Eh
Sum of electronic and thermal Energies -1033.040478 Eh
Sum of electronic and thermal Enthalpies -1033.039534 Eh
Sum of electronic and thermal Free Energies -1033.113095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9054 -2.8758 -2.2749 4.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4373 -117.0348 -127.6823 -2.3325 20.1815 -2.4340

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