GENERAL INFO

Title: 000276040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3O2
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: -859.649169742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1319 -2.4490 1.0541 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6601 -108.3656 -117.9395 -10.8300 3.2627 -2.0092

JOB |

Energies

Energy Value Units
SCF Done: -859.649169989 Eh
Zero-point correction 0.332927 Eh
Thermal correction to Energy 0.353551 Eh
Thermal correction to Enthalpy 0.354496 Eh
Thermal correction to Gibbs Free Energy 0.281179 Eh
Sum of electronic and zero-point Energies -859.316243 Eh
Sum of electronic and thermal Energies -859.295619 Eh
Sum of electronic and thermal Enthalpies -859.294674 Eh
Sum of electronic and thermal Free Energies -859.367991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1251 -2.4372 1.1066 4.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2688 -108.2852 -117.9126 -10.5346 3.1768 -2.1251

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