GENERAL INFO

Title: 000247023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O4
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: -1194.98378491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8648 0.0205 -5.5181 5.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3879 -156.8192 -170.5613 -11.8160 22.5807 6.3407

JOB |

Energies

Energy Value Units
SCF Done: -1194.98377122 Eh
Zero-point correction 0.502429 Eh
Thermal correction to Energy 0.529239 Eh
Thermal correction to Enthalpy 0.530183 Eh
Thermal correction to Gibbs Free Energy 0.445061 Eh
Sum of electronic and zero-point Energies -1194.481343 Eh
Sum of electronic and thermal Energies -1194.454532 Eh
Sum of electronic and thermal Enthalpies -1194.453588 Eh
Sum of electronic and thermal Free Energies -1194.538711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6154 -3.5877 4.2949 5.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4734 -156.0748 -169.3569 -5.4703 24.9772 5.0301

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