GENERAL INFO

Title: 000158024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1334.69527552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4366 -2.6998 0.6923 3.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7773 -175.1187 -158.3546 -12.2531 -9.8697 7.0954

JOB |

Energies

Energy Value Units
SCF Done: -1334.69536811 Eh
Zero-point correction 0.323397 Eh
Thermal correction to Energy 0.347803 Eh
Thermal correction to Enthalpy 0.348747 Eh
Thermal correction to Gibbs Free Energy 0.268681 Eh
Sum of electronic and zero-point Energies -1334.371971 Eh
Sum of electronic and thermal Energies -1334.347566 Eh
Sum of electronic and thermal Enthalpies -1334.346621 Eh
Sum of electronic and thermal Free Energies -1334.426687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6155 2.6090 0.2404 3.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1617 -175.7337 -156.6818 -13.6036 11.3098 -4.7549

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