GENERAL INFO

Title: 000077576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58686
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: -705.771869082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3543 -0.2505 0.1195 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8395 -89.5145 -107.0427 2.3659 2.0750 0.6204

JOB |

Energies

Energy Value Units
SCF Done: -705.771848161 Eh
Zero-point correction 0.257387 Eh
Thermal correction to Energy 0.273629 Eh
Thermal correction to Enthalpy 0.274573 Eh
Thermal correction to Gibbs Free Energy 0.211964 Eh
Sum of electronic and zero-point Energies -705.514461 Eh
Sum of electronic and thermal Energies -705.498219 Eh
Sum of electronic and thermal Enthalpies -705.497275 Eh
Sum of electronic and thermal Free Energies -705.559884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3632 0.1308 -0.0035 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0197 -89.2861 -107.1368 3.7765 0.0530 0.0054

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