GENERAL INFO

Title: 000259604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O4
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: -1200.31272821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5819 2.3746 2.1931 5.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1129 -140.9344 -156.8177 5.2284 3.1992 -5.1717

JOB |

Energies

Energy Value Units
SCF Done: -1200.31271900 Eh
Zero-point correction 0.374570 Eh
Thermal correction to Energy 0.398064 Eh
Thermal correction to Enthalpy 0.399008 Eh
Thermal correction to Gibbs Free Energy 0.318217 Eh
Sum of electronic and zero-point Energies -1199.938149 Eh
Sum of electronic and thermal Energies -1199.914655 Eh
Sum of electronic and thermal Enthalpies -1199.913711 Eh
Sum of electronic and thermal Free Energies -1199.994502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2002 -2.0539 -3.0944 5.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1827 -140.5591 -158.6625 -4.5994 -3.4156 -0.1364

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