GENERAL INFO

Title: 000160705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101945
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: -1337.08737444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6648 -0.6197 -0.9731 2.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7914 -165.3418 -153.1542 -8.8973 -2.8017 8.5824

JOB |

Energies

Energy Value Units
SCF Done: -1337.08723855 Eh
Zero-point correction 0.370231 Eh
Thermal correction to Energy 0.395302 Eh
Thermal correction to Enthalpy 0.396246 Eh
Thermal correction to Gibbs Free Energy 0.314151 Eh
Sum of electronic and zero-point Energies -1336.717008 Eh
Sum of electronic and thermal Energies -1336.691936 Eh
Sum of electronic and thermal Enthalpies -1336.690992 Eh
Sum of electronic and thermal Free Energies -1336.773088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6805 0.3572 1.0740 2.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2038 -168.7589 -150.3415 7.4591 4.6822 5.3031

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