GENERAL INFO

Title: 000213636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O
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: -1130.63268323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8860 1.6473 -3.7083 5.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5356 -162.5982 -160.1088 13.7221 -5.8041 7.3078

JOB |

Energies

Energy Value Units
SCF Done: -1130.63264710 Eh
Zero-point correction 0.453349 Eh
Thermal correction to Energy 0.476696 Eh
Thermal correction to Enthalpy 0.477640 Eh
Thermal correction to Gibbs Free Energy 0.396440 Eh
Sum of electronic and zero-point Energies -1130.179299 Eh
Sum of electronic and thermal Energies -1130.155952 Eh
Sum of electronic and thermal Enthalpies -1130.155007 Eh
Sum of electronic and thermal Free Energies -1130.236208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5576 1.6825 4.0099 5.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1687 -160.3329 -159.0442 -14.3771 -3.3008 -7.9985

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