GENERAL INFO

Title: 000148230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -703.369863614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3178 -0.7227 -0.0733 3.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7042 -85.9692 -106.0501 5.7661 1.1139 0.1551

JOB |

Energies

Energy Value Units
SCF Done: -703.369870911 Eh
Zero-point correction 0.215778 Eh
Thermal correction to Energy 0.228802 Eh
Thermal correction to Enthalpy 0.229746 Eh
Thermal correction to Gibbs Free Energy 0.174758 Eh
Sum of electronic and zero-point Energies -703.154093 Eh
Sum of electronic and thermal Energies -703.141069 Eh
Sum of electronic and thermal Enthalpies -703.140125 Eh
Sum of electronic and thermal Free Energies -703.195112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3390 0.6222 0.0005 3.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4147 -86.2985 -106.0750 4.8474 0.0048 0.0042

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