GENERAL INFO

Title: 000211534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O3
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: -1279.66041387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6279 1.5345 0.8392 3.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4848 -153.0074 -171.7232 21.6455 -10.7226 -3.4584

JOB |

Energies

Energy Value Units
SCF Done: -1279.66042854 Eh
Zero-point correction 0.437292 Eh
Thermal correction to Energy 0.463328 Eh
Thermal correction to Enthalpy 0.464272 Eh
Thermal correction to Gibbs Free Energy 0.376627 Eh
Sum of electronic and zero-point Energies -1279.223137 Eh
Sum of electronic and thermal Energies -1279.197101 Eh
Sum of electronic and thermal Enthalpies -1279.196157 Eh
Sum of electronic and thermal Free Energies -1279.283802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7287 1.2213 1.0133 3.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3612 -149.4669 -172.7196 21.7144 -7.0703 -0.3493

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