GENERAL INFO

Title: 000058928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 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: -706.965286809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7477 -7.2283 1.0272 7.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7725 -102.0775 -103.5783 -18.4101 4.2236 -0.3459

JOB |

Energies

Energy Value Units
SCF Done: -706.965236273 Eh
Zero-point correction 0.280850 Eh
Thermal correction to Energy 0.297532 Eh
Thermal correction to Enthalpy 0.298476 Eh
Thermal correction to Gibbs Free Energy 0.235235 Eh
Sum of electronic and zero-point Energies -706.684386 Eh
Sum of electronic and thermal Energies -706.667704 Eh
Sum of electronic and thermal Enthalpies -706.666760 Eh
Sum of electronic and thermal Free Energies -706.730002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0608 -7.5205 0.2103 7.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4482 -105.6340 -103.4584 -19.6824 2.7288 -0.5906

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