GENERAL INFO

Title: 000226219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24O6
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: -1264.37149980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -3.9092 2.6323 4.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1045 -159.2826 -156.0475 -1.4047 -2.0268 5.2488

JOB |

Energies

Energy Value Units
SCF Done: -1264.37148139 Eh
Zero-point correction 0.408219 Eh
Thermal correction to Energy 0.435059 Eh
Thermal correction to Enthalpy 0.436003 Eh
Thermal correction to Gibbs Free Energy 0.344024 Eh
Sum of electronic and zero-point Energies -1263.963262 Eh
Sum of electronic and thermal Energies -1263.936422 Eh
Sum of electronic and thermal Enthalpies -1263.935478 Eh
Sum of electronic and thermal Free Energies -1264.027457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 4.7118 -0.0987 4.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0731 -162.8870 -152.2447 0.0782 2.5541 0.4953

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