GENERAL INFO

Title: 000099693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 8
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: -1181.52216278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9515 3.6621 1.8763 5.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5947 -152.6994 -130.7165 -16.7432 -26.9739 -3.9302

JOB |

Energies

Energy Value Units
SCF Done: -1181.52215234 Eh
Zero-point correction 0.293506 Eh
Thermal correction to Energy 0.314856 Eh
Thermal correction to Enthalpy 0.315800 Eh
Thermal correction to Gibbs Free Energy 0.242162 Eh
Sum of electronic and zero-point Energies -1181.228646 Eh
Sum of electronic and thermal Energies -1181.207296 Eh
Sum of electronic and thermal Enthalpies -1181.206352 Eh
Sum of electronic and thermal Free Energies -1181.279991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9364 -4.0857 0.5732 5.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9037 -151.0198 -133.1670 -26.1617 18.6932 -2.9194

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