GENERAL INFO

Title: 000234069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O2
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: -1111.08007759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6417 0.4823 4.2399 4.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4215 -150.5030 -150.8084 -3.4796 -1.6328 3.0532

JOB |

Energies

Energy Value Units
SCF Done: -1111.08001595 Eh
Zero-point correction 0.405070 Eh
Thermal correction to Energy 0.430278 Eh
Thermal correction to Enthalpy 0.431223 Eh
Thermal correction to Gibbs Free Energy 0.346148 Eh
Sum of electronic and zero-point Energies -1110.674946 Eh
Sum of electronic and thermal Energies -1110.649738 Eh
Sum of electronic and thermal Enthalpies -1110.648793 Eh
Sum of electronic and thermal Free Energies -1110.733868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4299 1.0286 3.9377 4.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5195 -150.0061 -150.1011 -1.3546 4.9836 2.6981

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