GENERAL INFO

Title: 000161887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.74550260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1565 -5.2160 1.0396 5.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.1448 -153.5152 -138.4367 0.4005 -0.6053 -10.4474

JOB |

Energies

Energy Value Units
SCF Done: -1165.74549693 Eh
Zero-point correction 0.417251 Eh
Thermal correction to Energy 0.442295 Eh
Thermal correction to Enthalpy 0.443239 Eh
Thermal correction to Gibbs Free Energy 0.361887 Eh
Sum of electronic and zero-point Energies -1165.328246 Eh
Sum of electronic and thermal Energies -1165.303202 Eh
Sum of electronic and thermal Enthalpies -1165.302257 Eh
Sum of electronic and thermal Free Energies -1165.383610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8975 4.7534 -2.1383 5.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.0613 -138.2256 -153.8867 4.0399 0.0303 10.4293

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