GENERAL INFO

Title: 000005037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -783.308443200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6800 -4.1032 -1.4417 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7041 -103.8016 -110.9588 0.6355 0.2971 -1.3916

JOB |

Energies

Energy Value Units
SCF Done: -783.308451455 Eh
Zero-point correction 0.306589 Eh
Thermal correction to Energy 0.325178 Eh
Thermal correction to Enthalpy 0.326122 Eh
Thermal correction to Gibbs Free Energy 0.259064 Eh
Sum of electronic and zero-point Energies -783.001863 Eh
Sum of electronic and thermal Energies -782.983274 Eh
Sum of electronic and thermal Enthalpies -782.982329 Eh
Sum of electronic and thermal Free Energies -783.049387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6143 4.1780 1.2940 4.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3403 -104.3208 -110.8194 0.0198 -0.2012 -1.6896

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