GENERAL INFO

Title: 000212040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O2
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: -858.476076556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5195 5.5255 2.0797 6.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6454 -116.7497 -110.3335 -21.7806 -5.5324 -6.5870

JOB |

Energies

Energy Value Units
SCF Done: -858.476118956 Eh
Zero-point correction 0.315773 Eh
Thermal correction to Energy 0.332079 Eh
Thermal correction to Enthalpy 0.333023 Eh
Thermal correction to Gibbs Free Energy 0.269154 Eh
Sum of electronic and zero-point Energies -858.160346 Eh
Sum of electronic and thermal Energies -858.144040 Eh
Sum of electronic and thermal Enthalpies -858.143096 Eh
Sum of electronic and thermal Free Energies -858.206965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5266 -5.2190 2.7538 6.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3299 -115.0968 -112.3011 -19.9625 8.1517 7.4401

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