GENERAL INFO

Title: 000152353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98800
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: -706.946057373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0628 -0.2785 -0.9168 3.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3345 -94.1007 -96.9536 -2.1292 -4.7263 -2.0461

JOB |

Energies

Energy Value Units
SCF Done: -706.946142119 Eh
Zero-point correction 0.281609 Eh
Thermal correction to Energy 0.298035 Eh
Thermal correction to Enthalpy 0.298980 Eh
Thermal correction to Gibbs Free Energy 0.235704 Eh
Sum of electronic and zero-point Energies -706.664533 Eh
Sum of electronic and thermal Energies -706.648107 Eh
Sum of electronic and thermal Enthalpies -706.647162 Eh
Sum of electronic and thermal Free Energies -706.710438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0346 0.3326 -0.9879 3.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9535 -93.2410 -98.1161 1.5694 -4.7926 1.0586

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