GENERAL INFO

Title: 000087234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57090
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: -705.741856758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9664 0.1968 0.3337 1.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0832 -97.0706 -97.5252 -2.5673 -2.8985 -0.2098

JOB |

Energies

Energy Value Units
SCF Done: -705.741849175 Eh
Zero-point correction 0.258394 Eh
Thermal correction to Energy 0.273958 Eh
Thermal correction to Enthalpy 0.274902 Eh
Thermal correction to Gibbs Free Energy 0.211459 Eh
Sum of electronic and zero-point Energies -705.483455 Eh
Sum of electronic and thermal Energies -705.467891 Eh
Sum of electronic and thermal Enthalpies -705.466947 Eh
Sum of electronic and thermal Free Energies -705.530390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 0.2955 0.1937 1.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9915 -97.6507 -97.1089 2.4497 2.4837 -0.3052

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