GENERAL INFO

Title: 000248933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150219
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: -1270.15588696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2291 -0.5642 -0.3969 4.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3121 -167.1526 -167.6875 -6.0677 11.7081 -3.7260

JOB |

Energies

Energy Value Units
SCF Done: -1270.15582701 Eh
Zero-point correction 0.508827 Eh
Thermal correction to Energy 0.535262 Eh
Thermal correction to Enthalpy 0.536206 Eh
Thermal correction to Gibbs Free Energy 0.451535 Eh
Sum of electronic and zero-point Energies -1269.647000 Eh
Sum of electronic and thermal Energies -1269.620565 Eh
Sum of electronic and thermal Enthalpies -1269.619621 Eh
Sum of electronic and thermal Free Energies -1269.704292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2358 0.5083 0.3844 4.2835

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6915 -164.8541 -168.9840 8.5631 -8.1474 -3.4772

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