GENERAL INFO

Title: 000267108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O
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: -1036.06237203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4231 -0.2022 -0.7057 0.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6897 -148.5645 -137.6068 -11.5224 17.5119 -11.7697

JOB |

Energies

Energy Value Units
SCF Done: -1036.06230686 Eh
Zero-point correction 0.404421 Eh
Thermal correction to Energy 0.428304 Eh
Thermal correction to Enthalpy 0.429248 Eh
Thermal correction to Gibbs Free Energy 0.349672 Eh
Sum of electronic and zero-point Energies -1035.657886 Eh
Sum of electronic and thermal Energies -1035.634003 Eh
Sum of electronic and thermal Enthalpies -1035.633058 Eh
Sum of electronic and thermal Free Energies -1035.712635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3123 -0.2885 0.7327 0.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0127 -150.4628 -140.3164 11.6278 16.3305 9.0173

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