GENERAL INFO

Title: 000240479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O6
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: -1108.51499940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8202 -0.9514 2.5685 3.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5299 -122.7576 -134.9798 -9.2651 -0.7718 -3.9640

JOB |

Energies

Energy Value Units
SCF Done: -1108.51494053 Eh
Zero-point correction 0.316061 Eh
Thermal correction to Energy 0.338898 Eh
Thermal correction to Enthalpy 0.339843 Eh
Thermal correction to Gibbs Free Energy 0.263436 Eh
Sum of electronic and zero-point Energies -1108.198880 Eh
Sum of electronic and thermal Energies -1108.176042 Eh
Sum of electronic and thermal Enthalpies -1108.175098 Eh
Sum of electronic and thermal Free Energies -1108.251505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9405 -2.2708 1.2867 3.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7842 -122.1877 -134.0559 -6.1965 -6.1326 4.7685

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