GENERAL INFO

Title: 000242697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145850
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: -1264.38708261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7575 -0.3986 -0.2797 1.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5274 -156.1656 -163.7404 11.2101 -2.3773 -6.9763

JOB |

Energies

Energy Value Units
SCF Done: -1264.38708012 Eh
Zero-point correction 0.407944 Eh
Thermal correction to Energy 0.434854 Eh
Thermal correction to Enthalpy 0.435799 Eh
Thermal correction to Gibbs Free Energy 0.350616 Eh
Sum of electronic and zero-point Energies -1263.979136 Eh
Sum of electronic and thermal Energies -1263.952226 Eh
Sum of electronic and thermal Enthalpies -1263.951282 Eh
Sum of electronic and thermal Free Energies -1264.036465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7527 -0.4313 -0.2594 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6288 -156.4267 -163.9923 10.4541 -1.6785 -6.6789

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