GENERAL INFO

Title: 000227101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O5
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: -1270.10728880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2089 -5.8838 -0.4428 6.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6177 -176.5753 -175.6642 7.9153 -14.0846 4.0236

JOB |

Energies

Energy Value Units
SCF Done: -1270.10713097 Eh
Zero-point correction 0.506289 Eh
Thermal correction to Energy 0.533058 Eh
Thermal correction to Enthalpy 0.534002 Eh
Thermal correction to Gibbs Free Energy 0.449761 Eh
Sum of electronic and zero-point Energies -1269.600842 Eh
Sum of electronic and thermal Energies -1269.574073 Eh
Sum of electronic and thermal Enthalpies -1269.573129 Eh
Sum of electronic and thermal Free Energies -1269.657370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0334 5.8101 1.3419 6.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9052 -176.0794 -175.3281 -10.9572 12.3015 3.8351

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