GENERAL INFO

Title: 000213622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124689
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: -1205.76517818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0218 1.7927 -2.5047 3.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0362 -161.7448 -167.7122 27.9866 11.5493 11.5997

JOB |

Energies

Energy Value Units
SCF Done: -1205.76509532 Eh
Zero-point correction 0.457100 Eh
Thermal correction to Energy 0.482620 Eh
Thermal correction to Enthalpy 0.483564 Eh
Thermal correction to Gibbs Free Energy 0.397320 Eh
Sum of electronic and zero-point Energies -1205.307996 Eh
Sum of electronic and thermal Energies -1205.282475 Eh
Sum of electronic and thermal Enthalpies -1205.281531 Eh
Sum of electronic and thermal Free Energies -1205.367776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9762 1.9414 2.4292 3.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3619 -164.3813 -167.3521 -26.1073 12.4387 -10.8492

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