GENERAL INFO

Title: 000206689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3
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: -708.149645343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0757 2.7617 0.7660 2.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7379 -100.5069 -99.8133 1.4576 0.0901 -4.5469

JOB |

Energies

Energy Value Units
SCF Done: -708.149585171 Eh
Zero-point correction 0.301543 Eh
Thermal correction to Energy 0.318680 Eh
Thermal correction to Enthalpy 0.319624 Eh
Thermal correction to Gibbs Free Energy 0.255065 Eh
Sum of electronic and zero-point Energies -707.848042 Eh
Sum of electronic and thermal Energies -707.830905 Eh
Sum of electronic and thermal Enthalpies -707.829961 Eh
Sum of electronic and thermal Free Energies -707.894520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3575 -2.8023 -0.4892 2.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4343 -104.3357 -96.4638 0.7494 0.7707 2.4388

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