GENERAL INFO

Title: 000197732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120673
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: -783.325014173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 -2.1117 0.0003 2.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3626 -90.3345 -108.4060 2.8729 0.0020 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -783.325028464 Eh
Zero-point correction 0.312139 Eh
Thermal correction to Energy 0.328336 Eh
Thermal correction to Enthalpy 0.329280 Eh
Thermal correction to Gibbs Free Energy 0.269017 Eh
Sum of electronic and zero-point Energies -783.012890 Eh
Sum of electronic and thermal Energies -782.996693 Eh
Sum of electronic and thermal Enthalpies -782.995749 Eh
Sum of electronic and thermal Free Energies -783.056011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2862 2.1061 0.0003 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1656 -90.4875 -108.4058 3.6550 -0.0020 0.0001

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