GENERAL INFO

Title: 000248256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO2
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: -1016.65994243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7129 0.1322 1.0137 4.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2769 -139.5851 -122.3915 -5.3087 -1.8683 -10.9954

JOB |

Energies

Energy Value Units
SCF Done: -1016.65995533 Eh
Zero-point correction 0.363835 Eh
Thermal correction to Energy 0.385993 Eh
Thermal correction to Enthalpy 0.386937 Eh
Thermal correction to Gibbs Free Energy 0.310477 Eh
Sum of electronic and zero-point Energies -1016.296120 Eh
Sum of electronic and thermal Energies -1016.273963 Eh
Sum of electronic and thermal Enthalpies -1016.273018 Eh
Sum of electronic and thermal Free Energies -1016.349478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6569 -1.1028 0.5950 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9391 -116.7635 -144.9843 0.7540 -5.7717 -0.1557

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