GENERAL INFO

Title: 000126049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1266.73427591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3378 6.0559 1.4830 7.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0711 -164.9626 -150.7926 -11.7933 11.4037 -2.5313

JOB |

Energies

Energy Value Units
SCF Done: -1266.73426126 Eh
Zero-point correction 0.454107 Eh
Thermal correction to Energy 0.480418 Eh
Thermal correction to Enthalpy 0.481362 Eh
Thermal correction to Gibbs Free Energy 0.399321 Eh
Sum of electronic and zero-point Energies -1266.280154 Eh
Sum of electronic and thermal Energies -1266.253844 Eh
Sum of electronic and thermal Enthalpies -1266.252899 Eh
Sum of electronic and thermal Free Energies -1266.334940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3075 6.0538 1.5577 7.0720

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.6217 -164.7214 -151.0140 -11.1625 11.9984 -2.6019

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