GENERAL INFO

Title: 000147308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -705.733655205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5429 -2.3455 -1.5030 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5041 -90.9649 -100.4506 -5.7625 0.2330 9.3726

JOB |

Energies

Energy Value Units
SCF Done: -705.733652291 Eh
Zero-point correction 0.258218 Eh
Thermal correction to Energy 0.273651 Eh
Thermal correction to Enthalpy 0.274595 Eh
Thermal correction to Gibbs Free Energy 0.214191 Eh
Sum of electronic and zero-point Energies -705.475435 Eh
Sum of electronic and thermal Energies -705.460002 Eh
Sum of electronic and thermal Enthalpies -705.459057 Eh
Sum of electronic and thermal Free Energies -705.519461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7710 2.6460 0.0532 3.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2717 -86.1373 -106.5710 4.2773 -0.8461 -0.1663

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