GENERAL INFO

Title: 000027795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1053.07567938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -0.0630 -0.0025 0.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0671 -134.1360 -155.8165 -0.0572 3.9860 -0.3107

JOB |

Energies

Energy Value Units
SCF Done: -1053.07566883 Eh
Zero-point correction 0.400422 Eh
Thermal correction to Energy 0.424302 Eh
Thermal correction to Enthalpy 0.425246 Eh
Thermal correction to Gibbs Free Energy 0.345958 Eh
Sum of electronic and zero-point Energies -1052.675247 Eh
Sum of electronic and thermal Energies -1052.651367 Eh
Sum of electronic and thermal Enthalpies -1052.650423 Eh
Sum of electronic and thermal Free Energies -1052.729711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 0.0629 0.0032 0.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8818 -134.1219 -156.0061 -0.0046 -2.3490 -0.0107

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