GENERAL INFO

Title: 000065693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38381
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: -1036.03763545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2904 -2.1347 -2.7175 4.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5054 -138.2661 -139.9502 3.9814 -3.4998 -7.8154

JOB |

Energies

Energy Value Units
SCF Done: -1036.03762446 Eh
Zero-point correction 0.409293 Eh
Thermal correction to Energy 0.429708 Eh
Thermal correction to Enthalpy 0.430652 Eh
Thermal correction to Gibbs Free Energy 0.359954 Eh
Sum of electronic and zero-point Energies -1035.628332 Eh
Sum of electronic and thermal Energies -1035.607917 Eh
Sum of electronic and thermal Enthalpies -1035.606973 Eh
Sum of electronic and thermal Free Energies -1035.677670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5967 2.2328 -2.3377 4.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2723 -141.7969 -137.5576 3.7969 5.9041 6.8245

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