GENERAL INFO

Title: 000091370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1153.50626662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8236 -1.5750 -4.5753 8.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3393 -147.4605 -149.3495 -12.0426 -3.5220 -2.0818

JOB |

Energies

Energy Value Units
SCF Done: -1153.50619958 Eh
Zero-point correction 0.433528 Eh
Thermal correction to Energy 0.463510 Eh
Thermal correction to Enthalpy 0.464454 Eh
Thermal correction to Gibbs Free Energy 0.368150 Eh
Sum of electronic and zero-point Energies -1153.072672 Eh
Sum of electronic and thermal Energies -1153.042689 Eh
Sum of electronic and thermal Enthalpies -1153.041745 Eh
Sum of electronic and thermal Free Energies -1153.138050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8030 -0.3178 4.8594 8.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4166 -143.8965 -148.4358 10.7509 -3.9090 1.7687

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