GENERAL INFO

Title: 000050281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -743.806892846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4099 0.4490 0.0813 5.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5685 -105.3293 -99.5026 -1.1699 -1.9200 -8.3081

JOB |

Energies

Energy Value Units
SCF Done: -743.806846259 Eh
Zero-point correction 0.265170 Eh
Thermal correction to Energy 0.280671 Eh
Thermal correction to Enthalpy 0.281616 Eh
Thermal correction to Gibbs Free Energy 0.220975 Eh
Sum of electronic and zero-point Energies -743.541676 Eh
Sum of electronic and thermal Energies -743.526175 Eh
Sum of electronic and thermal Enthalpies -743.525231 Eh
Sum of electronic and thermal Free Energies -743.585871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4149 0.1460 0.3654 5.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7135 -93.5815 -111.2758 0.8582 -1.4717 0.0278

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