GENERAL INFO

Title: 000276108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO2
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: -1015.43717630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7380 -0.2151 1.2467 3.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2495 -132.2648 -129.5070 -3.1590 0.1653 -5.5598

JOB |

Energies

Energy Value Units
SCF Done: -1015.43717980 Eh
Zero-point correction 0.342083 Eh
Thermal correction to Energy 0.362663 Eh
Thermal correction to Enthalpy 0.363607 Eh
Thermal correction to Gibbs Free Energy 0.290305 Eh
Sum of electronic and zero-point Energies -1015.095096 Eh
Sum of electronic and thermal Energies -1015.074517 Eh
Sum of electronic and thermal Enthalpies -1015.073573 Eh
Sum of electronic and thermal Free Energies -1015.146875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8152 -0.0736 -1.0822 3.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2814 -128.4774 -132.3614 2.3622 -1.5515 5.4936

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