GENERAL INFO

Title: 000215614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127323
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: -1016.57603775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4461 0.0019 -0.7948 0.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3487 -132.4722 -141.8824 0.0726 0.7387 -4.3315

JOB |

Energies

Energy Value Units
SCF Done: -1016.57598377 Eh
Zero-point correction 0.363172 Eh
Thermal correction to Energy 0.385046 Eh
Thermal correction to Enthalpy 0.385990 Eh
Thermal correction to Gibbs Free Energy 0.312746 Eh
Sum of electronic and zero-point Energies -1016.212811 Eh
Sum of electronic and thermal Energies -1016.190938 Eh
Sum of electronic and thermal Enthalpies -1016.189994 Eh
Sum of electronic and thermal Free Energies -1016.263238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4403 0.0348 -0.7969 0.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4492 -132.2782 -142.0127 -0.7421 -0.2360 4.1944

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