GENERAL INFO

Title: 000153915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 2
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: -1111.23770625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9865 0.4515 1.3100 4.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3816 -133.5896 -156.4826 29.2280 10.3842 2.4847

JOB |

Energies

Energy Value Units
SCF Done: -1111.23767771 Eh
Zero-point correction 0.410315 Eh
Thermal correction to Energy 0.434520 Eh
Thermal correction to Enthalpy 0.435464 Eh
Thermal correction to Gibbs Free Energy 0.354281 Eh
Sum of electronic and zero-point Energies -1110.827362 Eh
Sum of electronic and thermal Energies -1110.803157 Eh
Sum of electronic and thermal Enthalpies -1110.802213 Eh
Sum of electronic and thermal Free Energies -1110.883397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9583 0.4332 -1.3986 4.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5482 -136.6768 -155.7627 -28.3344 13.7215 -4.4851

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