GENERAL INFO

Title: 000202448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121294
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: -1134.40132606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7815 -1.6120 1.3710 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1923 -149.5602 -154.8285 -0.5344 1.4095 -1.2157

JOB |

Energies

Energy Value Units
SCF Done: -1134.40126988 Eh
Zero-point correction 0.447899 Eh
Thermal correction to Energy 0.473461 Eh
Thermal correction to Enthalpy 0.474405 Eh
Thermal correction to Gibbs Free Energy 0.389919 Eh
Sum of electronic and zero-point Energies -1133.953371 Eh
Sum of electronic and thermal Energies -1133.927809 Eh
Sum of electronic and thermal Enthalpies -1133.926865 Eh
Sum of electronic and thermal Free Energies -1134.011351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6737 1.6709 1.4345 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4982 -149.4539 -154.8868 -0.7883 -1.4574 1.2264

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