GENERAL INFO

Title: 000150410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99968
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: -1016.68939197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4750 4.3981 -0.8640 4.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5896 -125.9267 -145.5905 -29.1307 4.7783 9.3088

JOB |

Energies

Energy Value Units
SCF Done: -1016.68940136 Eh
Zero-point correction 0.366092 Eh
Thermal correction to Energy 0.386374 Eh
Thermal correction to Enthalpy 0.387318 Eh
Thermal correction to Gibbs Free Energy 0.317451 Eh
Sum of electronic and zero-point Energies -1016.323309 Eh
Sum of electronic and thermal Energies -1016.303028 Eh
Sum of electronic and thermal Enthalpies -1016.302084 Eh
Sum of electronic and thermal Free Energies -1016.371950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5272 3.9795 2.0236 4.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2773 -122.1969 -148.9896 25.2511 11.8372 -2.7403

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