GENERAL INFO

Title: 000156613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 6
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: -1261.91872022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 -2.7171 -1.3622 3.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6829 -161.1272 -171.6245 -0.3857 -7.0799 -10.7213

JOB |

Energies

Energy Value Units
SCF Done: -1261.91872505 Eh
Zero-point correction 0.364124 Eh
Thermal correction to Energy 0.388280 Eh
Thermal correction to Enthalpy 0.389224 Eh
Thermal correction to Gibbs Free Energy 0.307009 Eh
Sum of electronic and zero-point Energies -1261.554601 Eh
Sum of electronic and thermal Energies -1261.530445 Eh
Sum of electronic and thermal Enthalpies -1261.529501 Eh
Sum of electronic and thermal Free Energies -1261.611716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7640 -3.0003 -0.6229 3.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5883 -175.0910 -156.9328 2.5134 -5.7965 8.0479

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