GENERAL INFO

Title: 000176770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 7
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: -1144.45844307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6671 2.2896 -1.7413 6.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9204 -151.5059 -130.5492 -21.0944 6.5699 -1.0400

JOB |

Energies

Energy Value Units
SCF Done: -1144.45837038 Eh
Zero-point correction 0.294387 Eh
Thermal correction to Energy 0.314890 Eh
Thermal correction to Enthalpy 0.315834 Eh
Thermal correction to Gibbs Free Energy 0.246798 Eh
Sum of electronic and zero-point Energies -1144.163984 Eh
Sum of electronic and thermal Energies -1144.143481 Eh
Sum of electronic and thermal Enthalpies -1144.142537 Eh
Sum of electronic and thermal Free Energies -1144.211572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7895 -1.9448 1.7556 6.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0714 -152.3641 -131.3762 18.8182 -8.1976 2.6719

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