GENERAL INFO

Title: 000160505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1182.48883167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 -1.6059 3.5263 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8148 -123.8569 -131.5724 -17.4024 1.4276 5.0687

JOB |

Energies

Energy Value Units
SCF Done: -1182.48880705 Eh
Zero-point correction 0.295317 Eh
Thermal correction to Energy 0.319932 Eh
Thermal correction to Enthalpy 0.320877 Eh
Thermal correction to Gibbs Free Energy 0.239692 Eh
Sum of electronic and zero-point Energies -1182.193490 Eh
Sum of electronic and thermal Energies -1182.168875 Eh
Sum of electronic and thermal Enthalpies -1182.167931 Eh
Sum of electronic and thermal Free Energies -1182.249115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6984 1.5732 3.3928 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7127 -130.6610 -131.0110 -13.1171 1.0940 -5.3510

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