GENERAL INFO

Title: 000163988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1300.23136384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4976 0.6026 0.0456 7.5219

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0819 -164.6756 -162.5242 22.9405 1.1332 -16.0172

JOB |

Energies

Energy Value Units
SCF Done: -1300.23137327 Eh
Zero-point correction 0.379973 Eh
Thermal correction to Energy 0.407205 Eh
Thermal correction to Enthalpy 0.408149 Eh
Thermal correction to Gibbs Free Energy 0.322697 Eh
Sum of electronic and zero-point Energies -1299.851400 Eh
Sum of electronic and thermal Energies -1299.824168 Eh
Sum of electronic and thermal Enthalpies -1299.823224 Eh
Sum of electronic and thermal Free Energies -1299.908676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5216 -0.0351 0.0669 7.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2887 -172.3821 -158.5853 20.8611 -2.3664 -14.7497

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