GENERAL INFO

Title: 000061465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 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: -1134.34181447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9332 -1.8035 0.5563 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9413 -150.1957 -162.8950 15.7126 1.0392 8.1306

JOB |

Energies

Energy Value Units
SCF Done: -1134.34177956 Eh
Zero-point correction 0.452973 Eh
Thermal correction to Energy 0.475663 Eh
Thermal correction to Enthalpy 0.476607 Eh
Thermal correction to Gibbs Free Energy 0.401254 Eh
Sum of electronic and zero-point Energies -1133.888806 Eh
Sum of electronic and thermal Energies -1133.866117 Eh
Sum of electronic and thermal Enthalpies -1133.865172 Eh
Sum of electronic and thermal Free Energies -1133.940526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8871 1.8262 0.6350 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5250 -149.0063 -163.5506 16.0773 -0.1551 -7.6396

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