GENERAL INFO

Title: 000160467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 5
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: -1192.78906662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4539 -0.5510 2.7646 2.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4810 -162.7064 -162.5651 0.1528 8.7651 6.0001

JOB |

Energies

Energy Value Units
SCF Done: -1192.78896595 Eh
Zero-point correction 0.461457 Eh
Thermal correction to Energy 0.490628 Eh
Thermal correction to Enthalpy 0.491572 Eh
Thermal correction to Gibbs Free Energy 0.399377 Eh
Sum of electronic and zero-point Energies -1192.327509 Eh
Sum of electronic and thermal Energies -1192.298338 Eh
Sum of electronic and thermal Enthalpies -1192.297394 Eh
Sum of electronic and thermal Free Energies -1192.389589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3528 -0.1927 -2.8266 2.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8266 -159.8275 -164.5463 -1.8493 -8.0118 5.3837

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