GENERAL INFO

Title: 000094870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61560
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: -1300.29136905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7809 -4.6254 -0.4389 5.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6799 -146.9329 -161.3069 3.0207 2.2412 -4.8093

JOB |

Energies

Energy Value Units
SCF Done: -1300.29135389 Eh
Zero-point correction 0.380025 Eh
Thermal correction to Energy 0.408144 Eh
Thermal correction to Enthalpy 0.409088 Eh
Thermal correction to Gibbs Free Energy 0.320590 Eh
Sum of electronic and zero-point Energies -1299.911329 Eh
Sum of electronic and thermal Energies -1299.883210 Eh
Sum of electronic and thermal Enthalpies -1299.882266 Eh
Sum of electronic and thermal Free Energies -1299.970764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6438 4.6696 0.7251 5.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6405 -145.9963 -161.8061 -2.0285 -2.9889 -3.6469

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