GENERAL INFO

Title: 000153917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97983
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: -1111.23456448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7499 3.0099 -0.4639 3.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6211 -143.5577 -160.3892 -29.1011 0.4430 0.7980

JOB |

Energies

Energy Value Units
SCF Done: -1111.23459361 Eh
Zero-point correction 0.411237 Eh
Thermal correction to Energy 0.434789 Eh
Thermal correction to Enthalpy 0.435733 Eh
Thermal correction to Gibbs Free Energy 0.358103 Eh
Sum of electronic and zero-point Energies -1110.823356 Eh
Sum of electronic and thermal Energies -1110.799805 Eh
Sum of electronic and thermal Enthalpies -1110.798861 Eh
Sum of electronic and thermal Free Energies -1110.876491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6931 2.9928 0.7138 3.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6541 -142.6107 -160.2924 28.0158 2.6341 1.0912

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