GENERAL INFO

Title: 000040137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1036.05760795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 1.0672 1.3451 1.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4710 -142.3368 -150.6517 -0.0531 -0.0827 -8.3298

JOB |

Energies

Energy Value Units
SCF Done: -1036.05773593 Eh
Zero-point correction 0.408192 Eh
Thermal correction to Energy 0.429532 Eh
Thermal correction to Enthalpy 0.430477 Eh
Thermal correction to Gibbs Free Energy 0.357164 Eh
Sum of electronic and zero-point Energies -1035.649544 Eh
Sum of electronic and thermal Energies -1035.628204 Eh
Sum of electronic and thermal Enthalpies -1035.627259 Eh
Sum of electronic and thermal Free Energies -1035.700572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9807 1.4094 1.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4703 -141.2886 -151.7636 -0.0023 -0.0013 7.7544

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