GENERAL INFO

Title: 000294339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32N2O
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: -1040.83757639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0838 5.3064 -3.1894 6.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2969 -174.0510 -144.3640 -2.3770 -10.7285 4.7787

JOB |

Energies

Energy Value Units
SCF Done: -1040.83753775 Eh
Zero-point correction 0.494595 Eh
Thermal correction to Energy 0.519966 Eh
Thermal correction to Enthalpy 0.520911 Eh
Thermal correction to Gibbs Free Energy 0.440988 Eh
Sum of electronic and zero-point Energies -1040.342943 Eh
Sum of electronic and thermal Energies -1040.317571 Eh
Sum of electronic and thermal Enthalpies -1040.316627 Eh
Sum of electronic and thermal Free Energies -1040.396550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2189 -5.2699 -3.1586 6.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9755 -174.6232 -144.4635 -2.0140 10.8054 -4.5173

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