GENERAL INFO

Title: 000094847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61504
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: -705.742144562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4005 0.4897 0.3189 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8188 -92.3947 -103.5174 3.0406 1.0441 5.0204

JOB |

Energies

Energy Value Units
SCF Done: -705.742171134 Eh
Zero-point correction 0.258213 Eh
Thermal correction to Energy 0.273917 Eh
Thermal correction to Enthalpy 0.274862 Eh
Thermal correction to Gibbs Free Energy 0.213539 Eh
Sum of electronic and zero-point Energies -705.483958 Eh
Sum of electronic and thermal Energies -705.468254 Eh
Sum of electronic and thermal Enthalpies -705.467309 Eh
Sum of electronic and thermal Free Energies -705.528632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4079 -0.5309 0.1026 3.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1085 -90.6783 -105.3329 2.6044 -0.1919 1.1823

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