GENERAL INFO

Title: 000182193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118334
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: -1201.21783024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7498 2.3680 -2.5428 3.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7728 -144.5139 -177.1405 5.3807 8.9405 10.8733

JOB |

Energies

Energy Value Units
SCF Done: -1201.21782818 Eh
Zero-point correction 0.380808 Eh
Thermal correction to Energy 0.404015 Eh
Thermal correction to Enthalpy 0.404959 Eh
Thermal correction to Gibbs Free Energy 0.328991 Eh
Sum of electronic and zero-point Energies -1200.837020 Eh
Sum of electronic and thermal Energies -1200.813814 Eh
Sum of electronic and thermal Enthalpies -1200.812869 Eh
Sum of electronic and thermal Free Energies -1200.888837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8062 2.5180 2.3520 3.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8582 -147.2101 -175.2432 -4.6566 9.1657 -13.1593

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