GENERAL INFO

Title: 000173424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 2
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: -1016.68542046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6746 0.5823 -2.6145 8.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2170 -146.6178 -137.2506 -2.0916 -7.6321 3.5716

JOB |

Energies

Energy Value Units
SCF Done: -1016.68534848 Eh
Zero-point correction 0.367431 Eh
Thermal correction to Energy 0.388198 Eh
Thermal correction to Enthalpy 0.389142 Eh
Thermal correction to Gibbs Free Energy 0.315911 Eh
Sum of electronic and zero-point Energies -1016.317918 Eh
Sum of electronic and thermal Energies -1016.297151 Eh
Sum of electronic and thermal Enthalpies -1016.296207 Eh
Sum of electronic and thermal Free Energies -1016.369437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5729 2.9521 -0.0783 8.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4735 -139.7412 -145.0337 6.5952 -2.0159 -5.1543

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