GENERAL INFO

Title: 000216363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27N3O
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: -1168.64311771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0642 -1.8907 0.8384 2.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2876 -149.0424 -160.5729 10.7659 3.0783 -6.7602

JOB |

Energies

Energy Value Units
SCF Done: -1168.64318327 Eh
Zero-point correction 0.457537 Eh
Thermal correction to Energy 0.482482 Eh
Thermal correction to Enthalpy 0.483426 Eh
Thermal correction to Gibbs Free Energy 0.402773 Eh
Sum of electronic and zero-point Energies -1168.185646 Eh
Sum of electronic and thermal Energies -1168.160702 Eh
Sum of electronic and thermal Enthalpies -1168.159758 Eh
Sum of electronic and thermal Free Energies -1168.240411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3764 -1.5041 0.7916 2.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4744 -152.3509 -162.1187 12.1943 2.7945 -6.9217

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