GENERAL INFO

Title: 000050434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 3
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: -1091.84771539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 1.9810 1.4145 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3510 -141.1757 -148.2328 13.7093 3.4853 -2.7007

JOB |

Energies

Energy Value Units
SCF Done: -1091.84769909 Eh
Zero-point correction 0.372456 Eh
Thermal correction to Energy 0.393998 Eh
Thermal correction to Enthalpy 0.394942 Eh
Thermal correction to Gibbs Free Energy 0.320973 Eh
Sum of electronic and zero-point Energies -1091.475244 Eh
Sum of electronic and thermal Energies -1091.453701 Eh
Sum of electronic and thermal Enthalpies -1091.452757 Eh
Sum of electronic and thermal Free Energies -1091.526726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0590 2.0133 1.3675 2.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7239 -140.7538 -147.8782 13.3349 2.8102 -2.7082

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