GENERAL INFO

Title: 000253003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O7
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: -1339.41500664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7672 0.5705 -1.3926 4.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5324 -169.1893 -159.1604 -6.8088 9.7352 2.4654

JOB |

Energies

Energy Value Units
SCF Done: -1339.41497844 Eh
Zero-point correction 0.407355 Eh
Thermal correction to Energy 0.437617 Eh
Thermal correction to Enthalpy 0.438561 Eh
Thermal correction to Gibbs Free Energy 0.343692 Eh
Sum of electronic and zero-point Energies -1339.007623 Eh
Sum of electronic and thermal Energies -1338.977362 Eh
Sum of electronic and thermal Enthalpies -1338.976417 Eh
Sum of electronic and thermal Free Energies -1339.071287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7294 -0.2612 1.5974 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8805 -165.3682 -164.0607 -2.6242 -10.9517 6.4467

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