GENERAL INFO

Title: 000149676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82988
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: -1016.69132665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9186 1.4454 1.3648 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8795 -121.2257 -142.4051 13.9287 10.0188 3.0767

JOB |

Energies

Energy Value Units
SCF Done: -1016.69129461 Eh
Zero-point correction 0.366412 Eh
Thermal correction to Energy 0.387511 Eh
Thermal correction to Enthalpy 0.388455 Eh
Thermal correction to Gibbs Free Energy 0.314042 Eh
Sum of electronic and zero-point Energies -1016.324883 Eh
Sum of electronic and thermal Energies -1016.303784 Eh
Sum of electronic and thermal Enthalpies -1016.302839 Eh
Sum of electronic and thermal Free Energies -1016.377252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8035 1.3939 -1.5613 2.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4100 -124.0745 -141.7886 -14.5115 11.7053 -4.4906

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