GENERAL INFO

Title: 000288675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183992
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: -997.963053505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -2.8815 -1.0912 3.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3630 -138.4506 -138.4241 0.0060 0.0003 -9.7420

JOB |

Energies

Energy Value Units
SCF Done: -997.962956146 Eh
Zero-point correction 0.399361 Eh
Thermal correction to Energy 0.420891 Eh
Thermal correction to Enthalpy 0.421835 Eh
Thermal correction to Gibbs Free Energy 0.349306 Eh
Sum of electronic and zero-point Energies -997.563596 Eh
Sum of electronic and thermal Energies -997.542065 Eh
Sum of electronic and thermal Enthalpies -997.541121 Eh
Sum of electronic and thermal Free Energies -997.613651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 2.7720 1.3430 3.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3656 -137.1396 -140.2050 -0.0061 -0.0009 -9.7490

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