GENERAL INFO

Title: 000142724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 O 2
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: -1041.09084508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1580 0.3239 0.4894 1.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8346 -136.9068 -145.2839 -2.3707 9.9269 -3.1470

JOB |

Energies

Energy Value Units
SCF Done: -1041.09089600 Eh
Zero-point correction 0.425968 Eh
Thermal correction to Energy 0.449673 Eh
Thermal correction to Enthalpy 0.450617 Eh
Thermal correction to Gibbs Free Energy 0.371759 Eh
Sum of electronic and zero-point Energies -1040.664928 Eh
Sum of electronic and thermal Energies -1040.641223 Eh
Sum of electronic and thermal Enthalpies -1040.640279 Eh
Sum of electronic and thermal Free Energies -1040.719137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1657 0.2774 0.4999 1.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2842 -136.3535 -146.0416 -3.1089 9.9476 -2.2699

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