GENERAL INFO

Title: 000076979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 O 3
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: -1201.31239357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6816 -1.8964 1.1261 6.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2247 -165.1009 -160.6055 14.2276 4.5431 4.4049

JOB |

Energies

Energy Value Units
SCF Done: -1201.31228794 Eh
Zero-point correction 0.385180 Eh
Thermal correction to Energy 0.407617 Eh
Thermal correction to Enthalpy 0.408562 Eh
Thermal correction to Gibbs Free Energy 0.332679 Eh
Sum of electronic and zero-point Energies -1200.927107 Eh
Sum of electronic and thermal Energies -1200.904671 Eh
Sum of electronic and thermal Enthalpies -1200.903726 Eh
Sum of electronic and thermal Free Energies -1200.979609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9791 -0.8901 0.7760 6.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3282 -159.0448 -161.4802 19.5961 0.5232 3.7862

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