GENERAL INFO

Title: 000216145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O
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: -1038.43067931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4460 -0.6624 0.0017 0.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6685 -144.4338 -145.0966 -11.4363 1.2332 -0.7869

JOB |

Energies

Energy Value Units
SCF Done: -1038.43070079 Eh
Zero-point correction 0.452297 Eh
Thermal correction to Energy 0.474276 Eh
Thermal correction to Enthalpy 0.475220 Eh
Thermal correction to Gibbs Free Energy 0.400163 Eh
Sum of electronic and zero-point Energies -1037.978403 Eh
Sum of electronic and thermal Energies -1037.956425 Eh
Sum of electronic and thermal Enthalpies -1037.955481 Eh
Sum of electronic and thermal Free Energies -1038.030538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2666 -0.7529 -0.0086 0.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1935 -140.1334 -145.0700 5.4005 -0.0902 1.3135

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