GENERAL INFO

Title: 000266394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO
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: -981.950492483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2084 -2.1470 -3.5340 4.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2851 -137.2891 -138.7017 3.0769 -0.3982 1.0046

JOB |

Energies

Energy Value Units
SCF Done: -981.950346355 Eh
Zero-point correction 0.410840 Eh
Thermal correction to Energy 0.433012 Eh
Thermal correction to Enthalpy 0.433956 Eh
Thermal correction to Gibbs Free Energy 0.355592 Eh
Sum of electronic and zero-point Energies -981.539506 Eh
Sum of electronic and thermal Energies -981.517334 Eh
Sum of electronic and thermal Enthalpies -981.516390 Eh
Sum of electronic and thermal Free Energies -981.594754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2498 -1.7206 -3.7474 4.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5310 -137.9077 -138.8114 1.9022 0.8948 1.1548

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