GENERAL INFO

Title: 000298737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O5
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: -1033.39108060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5467 2.0833 0.2801 2.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7926 -120.7054 -127.3515 -13.1869 5.4520 4.5980

JOB |

Energies

Energy Value Units
SCF Done: -1033.39105255 Eh
Zero-point correction 0.312727 Eh
Thermal correction to Energy 0.334778 Eh
Thermal correction to Enthalpy 0.335722 Eh
Thermal correction to Gibbs Free Energy 0.257210 Eh
Sum of electronic and zero-point Energies -1033.078325 Eh
Sum of electronic and thermal Energies -1033.056274 Eh
Sum of electronic and thermal Enthalpies -1033.055330 Eh
Sum of electronic and thermal Free Energies -1033.133842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5188 -2.0495 -0.5496 2.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3494 -122.0592 -125.9330 13.8380 -3.5594 5.4783

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