GENERAL INFO

Title: 000260304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O3
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: -1150.64935602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7703 1.8884 0.3939 2.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0344 -156.1007 -144.7693 -16.1792 -3.8758 1.0481

JOB |

Energies

Energy Value Units
SCF Done: -1150.64931755 Eh
Zero-point correction 0.452374 Eh
Thermal correction to Energy 0.477464 Eh
Thermal correction to Enthalpy 0.478408 Eh
Thermal correction to Gibbs Free Energy 0.393317 Eh
Sum of electronic and zero-point Energies -1150.196944 Eh
Sum of electronic and thermal Energies -1150.171854 Eh
Sum of electronic and thermal Enthalpies -1150.170910 Eh
Sum of electronic and thermal Free Energies -1150.256001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8105 -1.8839 0.1716 2.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5241 -155.6400 -146.0696 16.4350 -0.3720 3.3087

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