GENERAL INFO

Title: 000213623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135193
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: -1205.76387766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 -6.3372 -2.2349 6.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8272 -156.1260 -162.3425 -14.7327 1.0429 2.1050

JOB |

Energies

Energy Value Units
SCF Done: -1205.76379383 Eh
Zero-point correction 0.456937 Eh
Thermal correction to Energy 0.482497 Eh
Thermal correction to Enthalpy 0.483441 Eh
Thermal correction to Gibbs Free Energy 0.396929 Eh
Sum of electronic and zero-point Energies -1205.306856 Eh
Sum of electronic and thermal Energies -1205.281297 Eh
Sum of electronic and thermal Enthalpies -1205.280353 Eh
Sum of electronic and thermal Free Energies -1205.366865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2938 6.6848 0.6204 6.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5654 -153.4205 -163.3271 13.7384 -3.9038 1.6638

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