GENERAL INFO

Title: 000215401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O2
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: -1205.76192451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1916 -0.5509 -3.6465 4.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6987 -157.6660 -163.9774 27.3848 -4.3069 7.8749

JOB |

Energies

Energy Value Units
SCF Done: -1205.76192519 Eh
Zero-point correction 0.456946 Eh
Thermal correction to Energy 0.482459 Eh
Thermal correction to Enthalpy 0.483403 Eh
Thermal correction to Gibbs Free Energy 0.397738 Eh
Sum of electronic and zero-point Energies -1205.304979 Eh
Sum of electronic and thermal Energies -1205.279466 Eh
Sum of electronic and thermal Enthalpies -1205.278522 Eh
Sum of electronic and thermal Free Energies -1205.364187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1917 -0.5852 3.6411 4.2900

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2422 -157.9084 -164.1163 -27.2874 -4.5772 -7.7098

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