GENERAL INFO

Title: 000113132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 2
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: -858.464172599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3007 2.5935 1.2527 2.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6979 -131.8750 -112.6983 0.4328 9.9308 -2.5528

JOB |

Energies

Energy Value Units
SCF Done: -858.464103291 Eh
Zero-point correction 0.312138 Eh
Thermal correction to Energy 0.331096 Eh
Thermal correction to Enthalpy 0.332040 Eh
Thermal correction to Gibbs Free Energy 0.261371 Eh
Sum of electronic and zero-point Energies -858.151965 Eh
Sum of electronic and thermal Energies -858.133008 Eh
Sum of electronic and thermal Enthalpies -858.132063 Eh
Sum of electronic and thermal Free Energies -858.202733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1942 -2.7238 -0.9612 2.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4346 -132.6430 -112.7632 -2.3668 -9.4219 0.0741

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