GENERAL INFO

Title: 000220356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O3
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: -1119.84396802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3461 0.7532 0.4088 5.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9966 -148.9165 -158.9128 -3.2271 -0.2510 -3.1253

JOB |

Energies

Energy Value Units
SCF Done: -1119.84397672 Eh
Zero-point correction 0.497151 Eh
Thermal correction to Energy 0.524306 Eh
Thermal correction to Enthalpy 0.525250 Eh
Thermal correction to Gibbs Free Energy 0.440689 Eh
Sum of electronic and zero-point Energies -1119.346826 Eh
Sum of electronic and thermal Energies -1119.319670 Eh
Sum of electronic and thermal Enthalpies -1119.318726 Eh
Sum of electronic and thermal Free Energies -1119.403288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3672 0.5993 0.3897 5.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0452 -149.1458 -158.7579 -4.0132 -0.5086 -3.2144

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