GENERAL INFO

Title: 000157798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1143.25215804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.0201 0.0002 3.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0540 -122.3309 -114.1158 0.0022 17.4803 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1143.25216427 Eh
Zero-point correction 0.269327 Eh
Thermal correction to Energy 0.291832 Eh
Thermal correction to Enthalpy 0.292776 Eh
Thermal correction to Gibbs Free Energy 0.212671 Eh
Sum of electronic and zero-point Energies -1142.982838 Eh
Sum of electronic and thermal Energies -1142.960332 Eh
Sum of electronic and thermal Enthalpies -1142.959388 Eh
Sum of electronic and thermal Free Energies -1143.039493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -3.0199 -0.0008 3.0199

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2519 -121.5100 -114.9181 -0.0090 18.0036 0.0051

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