GENERAL INFO

Title: 000129296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67292
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: -1261.97662432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3400 2.3159 1.8291 6.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7572 -180.9065 -158.4418 -12.0260 6.3190 -5.8954

JOB |

Energies

Energy Value Units
SCF Done: -1261.97669469 Eh
Zero-point correction 0.359531 Eh
Thermal correction to Energy 0.385411 Eh
Thermal correction to Enthalpy 0.386355 Eh
Thermal correction to Gibbs Free Energy 0.303120 Eh
Sum of electronic and zero-point Energies -1261.617164 Eh
Sum of electronic and thermal Energies -1261.591284 Eh
Sum of electronic and thermal Enthalpies -1261.590340 Eh
Sum of electronic and thermal Free Energies -1261.673575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1409 2.5992 2.1065 6.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4707 -178.9252 -159.2113 -14.7514 4.0627 -7.4318

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