GENERAL INFO

Title: 000134939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70331
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: -1266.69514146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9996 0.0665 -0.0389 1.0026

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0753 -153.2958 -162.1165 0.2773 -6.5866 3.8563

JOB |

Energies

Energy Value Units
SCF Done: -1266.69527294 Eh
Zero-point correction 0.447242 Eh
Thermal correction to Energy 0.477609 Eh
Thermal correction to Enthalpy 0.478553 Eh
Thermal correction to Gibbs Free Energy 0.384900 Eh
Sum of electronic and zero-point Energies -1266.248031 Eh
Sum of electronic and thermal Energies -1266.217664 Eh
Sum of electronic and thermal Enthalpies -1266.216720 Eh
Sum of electronic and thermal Free Energies -1266.310373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9651 -0.2629 0.0457 1.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9237 -153.9012 -161.7209 0.4424 5.4468 5.5808

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