GENERAL INFO

Title: 000133301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 1
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: -782.125323739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4688 3.9348 -1.0422 4.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3418 -102.2637 -107.2211 9.9517 -1.4184 0.6331

JOB |

Energies

Energy Value Units
SCF Done: -782.125331454 Eh
Zero-point correction 0.289343 Eh
Thermal correction to Energy 0.304644 Eh
Thermal correction to Enthalpy 0.305588 Eh
Thermal correction to Gibbs Free Energy 0.246717 Eh
Sum of electronic and zero-point Energies -781.835989 Eh
Sum of electronic and thermal Energies -781.820688 Eh
Sum of electronic and thermal Enthalpies -781.819743 Eh
Sum of electronic and thermal Free Energies -781.878615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5593 3.8396 1.1704 4.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4106 -101.7899 -107.2353 -10.1973 -1.9942 -0.2426

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