GENERAL INFO

Title: 000211181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22N2O3
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: -1147.08306339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8016 -2.8961 -0.8481 3.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1974 -162.0683 -149.8927 -9.6067 2.1746 -0.4146

JOB |

Energies

Energy Value Units
SCF Done: -1147.08306904 Eh
Zero-point correction 0.392848 Eh
Thermal correction to Energy 0.412206 Eh
Thermal correction to Enthalpy 0.413150 Eh
Thermal correction to Gibbs Free Energy 0.347636 Eh
Sum of electronic and zero-point Energies -1146.690221 Eh
Sum of electronic and thermal Energies -1146.670863 Eh
Sum of electronic and thermal Enthalpies -1146.669919 Eh
Sum of electronic and thermal Free Energies -1146.735433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7567 -2.8910 -0.9528 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0761 -162.1336 -149.9530 -9.3040 1.8604 -0.8600

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