GENERAL INFO

Title: 000102152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 4
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: -1194.98615294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7382 2.1197 1.2369 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9653 -161.0175 -157.8770 13.5665 -21.2249 -6.7959

JOB |

Energies

Energy Value Units
SCF Done: -1194.98600758 Eh
Zero-point correction 0.502348 Eh
Thermal correction to Energy 0.529627 Eh
Thermal correction to Enthalpy 0.530571 Eh
Thermal correction to Gibbs Free Energy 0.443215 Eh
Sum of electronic and zero-point Energies -1194.483659 Eh
Sum of electronic and thermal Energies -1194.456380 Eh
Sum of electronic and thermal Enthalpies -1194.455436 Eh
Sum of electronic and thermal Free Energies -1194.542793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9260 -1.7649 1.3574 3.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8289 -164.9001 -159.6344 20.0810 23.7292 3.6556

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