GENERAL INFO

Title: 000246998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O7
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: -1343.10442952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8835 -7.2421 -2.9622 8.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7783 -176.6731 -185.5290 17.3283 -6.5448 11.0607

JOB |

Energies

Energy Value Units
SCF Done: -1343.10445332 Eh
Zero-point correction 0.478903 Eh
Thermal correction to Energy 0.507475 Eh
Thermal correction to Enthalpy 0.508419 Eh
Thermal correction to Gibbs Free Energy 0.421590 Eh
Sum of electronic and zero-point Energies -1342.625551 Eh
Sum of electronic and thermal Energies -1342.596978 Eh
Sum of electronic and thermal Enthalpies -1342.596034 Eh
Sum of electronic and thermal Free Energies -1342.682863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1973 -7.0268 -3.1524 8.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5208 -174.4282 -185.0992 17.9961 -6.9738 10.7070

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