GENERAL INFO

Title: 000209870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1056.65783382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1658 -3.8194 0.7303 3.8921

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1284 -147.2291 -162.3067 -10.2579 -5.6401 -0.3790

JOB |

Energies

Energy Value Units
SCF Done: -1056.65780713 Eh
Zero-point correction 0.467722 Eh
Thermal correction to Energy 0.492968 Eh
Thermal correction to Enthalpy 0.493912 Eh
Thermal correction to Gibbs Free Energy 0.407518 Eh
Sum of electronic and zero-point Energies -1056.190085 Eh
Sum of electronic and thermal Energies -1056.164839 Eh
Sum of electronic and thermal Enthalpies -1056.163895 Eh
Sum of electronic and thermal Free Energies -1056.250289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3048 -3.7929 -0.8195 3.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9105 -147.2562 -162.3043 10.4772 -5.3132 0.4844

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