GENERAL INFO

Title: 000229251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O6
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: -1107.31107304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 1.2320 -0.0237 1.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8256 -145.7800 -125.4904 -1.2086 -13.0227 -1.2948

JOB |

Energies

Energy Value Units
SCF Done: -1107.31105255 Eh
Zero-point correction 0.293221 Eh
Thermal correction to Energy 0.316086 Eh
Thermal correction to Enthalpy 0.317030 Eh
Thermal correction to Gibbs Free Energy 0.238762 Eh
Sum of electronic and zero-point Energies -1107.017832 Eh
Sum of electronic and thermal Energies -1106.994966 Eh
Sum of electronic and thermal Enthalpies -1106.994022 Eh
Sum of electronic and thermal Free Energies -1107.072290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8374 -0.2914 -1.2288 1.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2280 -121.1094 -146.8004 -20.7786 2.0556 -1.5597

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