GENERAL INFO

Title: 000202272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 1
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: -981.962321985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9264 0.7264 0.6348 1.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5503 -136.5681 -144.3941 2.2439 6.5391 1.8182

JOB |

Energies

Energy Value Units
SCF Done: -981.962292401 Eh
Zero-point correction 0.415647 Eh
Thermal correction to Energy 0.436017 Eh
Thermal correction to Enthalpy 0.436962 Eh
Thermal correction to Gibbs Free Energy 0.364956 Eh
Sum of electronic and zero-point Energies -981.546645 Eh
Sum of electronic and thermal Energies -981.526275 Eh
Sum of electronic and thermal Enthalpies -981.525331 Eh
Sum of electronic and thermal Free Energies -981.597336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8750 0.8112 0.6049 1.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6212 -136.7425 -144.5657 1.8804 6.6709 1.0283

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