GENERAL INFO

Title: 000147200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78275
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: -1300.20554881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8377 -1.0786 -0.5371 3.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1562 -147.7813 -142.3497 -7.1969 7.6971 -13.6072

JOB |

Energies

Energy Value Units
SCF Done: -1300.20552220 Eh
Zero-point correction 0.383901 Eh
Thermal correction to Energy 0.409984 Eh
Thermal correction to Enthalpy 0.410929 Eh
Thermal correction to Gibbs Free Energy 0.328102 Eh
Sum of electronic and zero-point Energies -1299.821621 Eh
Sum of electronic and thermal Energies -1299.795538 Eh
Sum of electronic and thermal Enthalpies -1299.794594 Eh
Sum of electronic and thermal Free Energies -1299.877420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8789 -1.0121 0.4373 3.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3991 -148.2406 -141.4776 6.9013 7.8088 13.4189

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