GENERAL INFO

Title: 000086367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53633
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: -705.779041930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2974 0.3091 -0.1715 2.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5666 -89.3722 -105.2395 3.1128 -1.6260 0.3849

JOB |

Energies

Energy Value Units
SCF Done: -705.779010243 Eh
Zero-point correction 0.259537 Eh
Thermal correction to Energy 0.273821 Eh
Thermal correction to Enthalpy 0.274766 Eh
Thermal correction to Gibbs Free Energy 0.217213 Eh
Sum of electronic and zero-point Energies -705.519474 Eh
Sum of electronic and thermal Energies -705.505189 Eh
Sum of electronic and thermal Enthalpies -705.504245 Eh
Sum of electronic and thermal Free Energies -705.561797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3235 -0.0637 -0.0036 2.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0275 -89.9438 -105.3912 -2.4003 0.0125 0.0581

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