GENERAL INFO

Title: 000259539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160179
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: -1076.49025841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4079 -1.1029 0.1414 2.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1515 -148.9819 -149.6342 -8.4897 2.4157 -0.7161

JOB |

Energies

Energy Value Units
SCF Done: -1076.49027638 Eh
Zero-point correction 0.453690 Eh
Thermal correction to Energy 0.479598 Eh
Thermal correction to Enthalpy 0.480542 Eh
Thermal correction to Gibbs Free Energy 0.394657 Eh
Sum of electronic and zero-point Energies -1076.036586 Eh
Sum of electronic and thermal Energies -1076.010679 Eh
Sum of electronic and thermal Enthalpies -1076.009735 Eh
Sum of electronic and thermal Free Energies -1076.095620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2998 -1.3199 -0.0292 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8566 -150.5433 -149.6409 8.7574 1.9586 0.6983

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