GENERAL INFO

Title: 000267665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165030
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: -1111.23427632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.9276 -0.0002 0.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2628 -124.8183 -155.8361 -0.0140 21.4478 0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1111.23427227 Eh
Zero-point correction 0.409095 Eh
Thermal correction to Energy 0.433428 Eh
Thermal correction to Enthalpy 0.434372 Eh
Thermal correction to Gibbs Free Energy 0.346480 Eh
Sum of electronic and zero-point Energies -1110.825177 Eh
Sum of electronic and thermal Energies -1110.800844 Eh
Sum of electronic and thermal Enthalpies -1110.799900 Eh
Sum of electronic and thermal Free Energies -1110.887793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.9273 0.0000 0.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3653 -124.5079 -151.7337 -0.0033 -21.1083 -0.0002

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