GENERAL INFO

Title: 000287697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO3
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: -1091.83546461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3407 0.1119 -2.0389 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0280 -138.2484 -153.0466 -23.6559 -10.4710 -13.4680

JOB |

Energies

Energy Value Units
SCF Done: -1091.83539666 Eh
Zero-point correction 0.369052 Eh
Thermal correction to Energy 0.392338 Eh
Thermal correction to Enthalpy 0.393282 Eh
Thermal correction to Gibbs Free Energy 0.311358 Eh
Sum of electronic and zero-point Energies -1091.466344 Eh
Sum of electronic and thermal Energies -1091.443059 Eh
Sum of electronic and thermal Enthalpies -1091.442114 Eh
Sum of electronic and thermal Free Energies -1091.524039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5495 -0.8207 1.2807 4.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8993 -152.8207 -134.8802 26.9975 6.4884 8.1714

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