GENERAL INFO

Title: 000081140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 3
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: -1093.50183394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0335 0.5304 0.1168 0.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3337 -148.8362 -160.7753 3.4344 -3.6204 1.5197

JOB |

Energies

Energy Value Units
SCF Done: -1093.50177123 Eh
Zero-point correction 0.450779 Eh
Thermal correction to Energy 0.476384 Eh
Thermal correction to Enthalpy 0.477328 Eh
Thermal correction to Gibbs Free Energy 0.388502 Eh
Sum of electronic and zero-point Energies -1093.050992 Eh
Sum of electronic and thermal Energies -1093.025387 Eh
Sum of electronic and thermal Enthalpies -1093.024443 Eh
Sum of electronic and thermal Free Energies -1093.113269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1586 -0.5064 -0.1199 0.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1888 -150.7752 -161.0625 -3.9315 2.7560 2.4585

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