GENERAL INFO

Title: 000176716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105485
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: -705.731305309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9448 -4.8135 -3.4747 6.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2974 -106.1455 -100.8807 14.0623 10.4374 -0.4104

JOB |

Energies

Energy Value Units
SCF Done: -705.731221951 Eh
Zero-point correction 0.259231 Eh
Thermal correction to Energy 0.274632 Eh
Thermal correction to Enthalpy 0.275576 Eh
Thermal correction to Gibbs Free Energy 0.214991 Eh
Sum of electronic and zero-point Energies -705.471991 Eh
Sum of electronic and thermal Energies -705.456590 Eh
Sum of electronic and thermal Enthalpies -705.455645 Eh
Sum of electronic and thermal Free Energies -705.516231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5311 -6.0512 -0.9424 6.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6708 -107.0318 -102.9986 -16.9087 -2.1646 -2.5471

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