GENERAL INFO

Title: 000161918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1161.91245808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5691 -1.0287 2.4793 3.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5265 -145.9258 -144.6278 19.4712 4.8549 3.4177

JOB |

Energies

Energy Value Units
SCF Done: -1161.91253265 Eh
Zero-point correction 0.348135 Eh
Thermal correction to Energy 0.372484 Eh
Thermal correction to Enthalpy 0.373428 Eh
Thermal correction to Gibbs Free Energy 0.291476 Eh
Sum of electronic and zero-point Energies -1161.564398 Eh
Sum of electronic and thermal Energies -1161.540049 Eh
Sum of electronic and thermal Enthalpies -1161.539104 Eh
Sum of electronic and thermal Free Energies -1161.621057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5566 -0.4835 -2.6521 3.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2574 -142.9369 -145.7258 -20.8745 1.7500 -3.8518

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