GENERAL INFO

Title: 000092114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 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: -1284.67802828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1439 0.4991 -0.7109 0.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1041 -155.5966 -168.9631 0.1167 3.7607 -2.8259

JOB |

Energies

Energy Value Units
SCF Done: -1284.67802166 Eh
Zero-point correction 0.457320 Eh
Thermal correction to Energy 0.484971 Eh
Thermal correction to Enthalpy 0.485916 Eh
Thermal correction to Gibbs Free Energy 0.399538 Eh
Sum of electronic and zero-point Energies -1284.220701 Eh
Sum of electronic and thermal Energies -1284.193050 Eh
Sum of electronic and thermal Enthalpies -1284.192106 Eh
Sum of electronic and thermal Free Energies -1284.278484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1267 0.5040 -0.7108 0.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1955 -155.5966 -168.8979 0.0108 3.9608 -2.8286

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