GENERAL INFO

Title: 000281667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O4
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: -1227.10690719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0483 -0.0762 1.7255 1.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3349 -157.6101 -143.9947 -13.3704 -2.0147 -0.6642

JOB |

Energies

Energy Value Units
SCF Done: -1227.10693926 Eh
Zero-point correction 0.474815 Eh
Thermal correction to Energy 0.505195 Eh
Thermal correction to Enthalpy 0.506139 Eh
Thermal correction to Gibbs Free Energy 0.408684 Eh
Sum of electronic and zero-point Energies -1226.632124 Eh
Sum of electronic and thermal Energies -1226.601745 Eh
Sum of electronic and thermal Enthalpies -1226.600801 Eh
Sum of electronic and thermal Free Energies -1226.698255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0360 -1.7248 0.1135 1.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6252 -143.8442 -152.3866 -1.2076 4.1278 0.2238

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