GENERAL INFO

Title: 000244386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O6
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: -1106.14564063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5200 -5.3043 -0.8397 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7105 -118.2939 -134.1323 -11.3622 7.2532 -7.4717

JOB |

Energies

Energy Value Units
SCF Done: -1106.14562573 Eh
Zero-point correction 0.273807 Eh
Thermal correction to Energy 0.294465 Eh
Thermal correction to Enthalpy 0.295410 Eh
Thermal correction to Gibbs Free Energy 0.223676 Eh
Sum of electronic and zero-point Energies -1105.871818 Eh
Sum of electronic and thermal Energies -1105.851160 Eh
Sum of electronic and thermal Enthalpies -1105.850216 Eh
Sum of electronic and thermal Free Energies -1105.921949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4934 5.0339 1.9205 6.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1947 -115.7166 -136.6211 13.0636 -4.6628 -3.8272

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