GENERAL INFO

Title: 000179572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -1337.03504842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8002 -0.1818 -2.4218 3.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0118 -158.5463 -169.2926 3.4231 2.2559 -0.4404

JOB |

Energies

Energy Value Units
SCF Done: -1337.03500900 Eh
Zero-point correction 0.371578 Eh
Thermal correction to Energy 0.395529 Eh
Thermal correction to Enthalpy 0.396473 Eh
Thermal correction to Gibbs Free Energy 0.314489 Eh
Sum of electronic and zero-point Energies -1336.663431 Eh
Sum of electronic and thermal Energies -1336.639480 Eh
Sum of electronic and thermal Enthalpies -1336.638536 Eh
Sum of electronic and thermal Free Energies -1336.720520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8534 0.8919 -2.2156 3.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0646 -159.6340 -168.2433 4.2931 0.0416 3.5705

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