GENERAL INFO

Title: 000216343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O
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: -1076.52480449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2620 6.2454 -0.7327 6.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2334 -155.2124 -157.5211 0.4703 -0.8467 -4.6586

JOB |

Energies

Energy Value Units
SCF Done: -1076.52480577 Eh
Zero-point correction 0.458341 Eh
Thermal correction to Energy 0.482252 Eh
Thermal correction to Enthalpy 0.483196 Eh
Thermal correction to Gibbs Free Energy 0.403410 Eh
Sum of electronic and zero-point Energies -1076.066465 Eh
Sum of electronic and thermal Energies -1076.042554 Eh
Sum of electronic and thermal Enthalpies -1076.041609 Eh
Sum of electronic and thermal Free Energies -1076.121396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7926 6.1436 -1.1127 6.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9157 -157.7929 -156.7479 2.7409 -1.9834 -4.6307

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