GENERAL INFO

Title: 000024704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -704.637348064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.9235 -0.1568 0.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5117 -85.3568 -107.7180 -0.0010 0.0321 0.2387

JOB |

Energies

Energy Value Units
SCF Done: -704.637348080 Eh
Zero-point correction 0.238575 Eh
Thermal correction to Energy 0.252320 Eh
Thermal correction to Enthalpy 0.253264 Eh
Thermal correction to Gibbs Free Energy 0.199269 Eh
Sum of electronic and zero-point Energies -704.398773 Eh
Sum of electronic and thermal Energies -704.385028 Eh
Sum of electronic and thermal Enthalpies -704.384084 Eh
Sum of electronic and thermal Free Energies -704.438079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.9233 0.1576 0.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5117 -85.3743 -107.7166 0.0009 -0.0293 0.2594

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