GENERAL INFO

Title: 000224579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130930
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: -997.954319654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8318 1.3330 -2.8814 3.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5511 -134.1425 -149.5772 -6.0722 4.3673 6.5886

JOB |

Energies

Energy Value Units
SCF Done: -997.954245046 Eh
Zero-point correction 0.399421 Eh
Thermal correction to Energy 0.421530 Eh
Thermal correction to Enthalpy 0.422474 Eh
Thermal correction to Gibbs Free Energy 0.347012 Eh
Sum of electronic and zero-point Energies -997.554824 Eh
Sum of electronic and thermal Energies -997.532715 Eh
Sum of electronic and thermal Enthalpies -997.531771 Eh
Sum of electronic and thermal Free Energies -997.607233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7724 -0.0196 -3.1888 3.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4635 -132.8306 -152.0311 -5.7684 -7.0556 0.3159

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