GENERAL INFO

Title: 000072431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1338.35210879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5397 5.0062 3.6779 6.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5377 -153.5556 -156.6599 18.2913 -4.7558 -14.2974

JOB |

Energies

Energy Value Units
SCF Done: -1338.35212517 Eh
Zero-point correction 0.386523 Eh
Thermal correction to Energy 0.414510 Eh
Thermal correction to Enthalpy 0.415454 Eh
Thermal correction to Gibbs Free Energy 0.327082 Eh
Sum of electronic and zero-point Energies -1337.965602 Eh
Sum of electronic and thermal Energies -1337.937615 Eh
Sum of electronic and thermal Enthalpies -1337.936671 Eh
Sum of electronic and thermal Free Energies -1338.025043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3332 -2.0984 6.0374 6.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8026 -160.8541 -172.2812 12.3009 -1.1204 7.8089

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