GENERAL INFO

Title: 000224580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O
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: -997.948457584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1297 2.4141 3.7177 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4702 -136.2253 -141.0471 -8.7544 -4.0402 -10.0891

JOB |

Energies

Energy Value Units
SCF Done: -997.948454446 Eh
Zero-point correction 0.399920 Eh
Thermal correction to Energy 0.421704 Eh
Thermal correction to Enthalpy 0.422649 Eh
Thermal correction to Gibbs Free Energy 0.347047 Eh
Sum of electronic and zero-point Energies -997.548534 Eh
Sum of electronic and thermal Energies -997.526750 Eh
Sum of electronic and thermal Enthalpies -997.525806 Eh
Sum of electronic and thermal Free Energies -997.601408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9261 2.4913 3.8318 5.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4380 -136.8432 -142.6174 -9.6489 -2.8865 -9.8120

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