GENERAL INFO

Title: 000099417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 3
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: -934.858992965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8120 1.0079 0.1673 3.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2732 -120.9038 -122.0284 -8.4848 -8.9635 1.6212

JOB |

Energies

Energy Value Units
SCF Done: -934.858946717 Eh
Zero-point correction 0.337521 Eh
Thermal correction to Energy 0.359636 Eh
Thermal correction to Enthalpy 0.360580 Eh
Thermal correction to Gibbs Free Energy 0.281528 Eh
Sum of electronic and zero-point Energies -934.521425 Eh
Sum of electronic and thermal Energies -934.499311 Eh
Sum of electronic and thermal Enthalpies -934.498367 Eh
Sum of electronic and thermal Free Energies -934.577419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8502 -0.8182 0.2898 3.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7350 -119.1059 -122.5780 14.1966 6.9938 1.6664

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