GENERAL INFO

Title: 000153009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 6
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: -1261.95305217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2144 2.9948 4.6581 6.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6355 -186.4997 -154.4961 10.2916 13.5953 8.2900

JOB |

Energies

Energy Value Units
SCF Done: -1261.95306849 Eh
Zero-point correction 0.358944 Eh
Thermal correction to Energy 0.385399 Eh
Thermal correction to Enthalpy 0.386343 Eh
Thermal correction to Gibbs Free Energy 0.301991 Eh
Sum of electronic and zero-point Energies -1261.594125 Eh
Sum of electronic and thermal Energies -1261.567669 Eh
Sum of electronic and thermal Enthalpies -1261.566725 Eh
Sum of electronic and thermal Free Energies -1261.651077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0224 -2.9678 4.8419 6.9593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5323 -188.1582 -154.7265 7.9699 -13.8867 -6.0144

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