GENERAL INFO

Title: 000092129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1412.23029588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7544 0.4117 -0.9939 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0856 -173.9325 -160.5401 -4.4197 -4.5243 6.0663

JOB |

Energies

Energy Value Units
SCF Done: -1412.23021989 Eh
Zero-point correction 0.374003 Eh
Thermal correction to Energy 0.400307 Eh
Thermal correction to Enthalpy 0.401251 Eh
Thermal correction to Gibbs Free Energy 0.316941 Eh
Sum of electronic and zero-point Energies -1411.856217 Eh
Sum of electronic and thermal Energies -1411.829913 Eh
Sum of electronic and thermal Enthalpies -1411.828969 Eh
Sum of electronic and thermal Free Energies -1411.913279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7327 -0.7006 0.8878 2.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9903 -175.9685 -158.6395 2.2119 5.4119 2.5488

Report data Creative Commons License
This HTML file Creative Commons License