GENERAL INFO

Title: 000265221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N2O
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: -1037.23954638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4105 -0.4185 -0.2530 0.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3735 -129.1276 -147.1075 9.0132 -6.1020 -7.8617

JOB |

Energies

Energy Value Units
SCF Done: -1037.23946066 Eh
Zero-point correction 0.429251 Eh
Thermal correction to Energy 0.452113 Eh
Thermal correction to Enthalpy 0.453058 Eh
Thermal correction to Gibbs Free Energy 0.374246 Eh
Sum of electronic and zero-point Energies -1036.810209 Eh
Sum of electronic and thermal Energies -1036.787347 Eh
Sum of electronic and thermal Enthalpies -1036.786403 Eh
Sum of electronic and thermal Free Energies -1036.865215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3616 -0.4927 -0.1850 0.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2383 -133.6028 -144.7833 9.4670 -8.3377 -9.1225

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