GENERAL INFO

Title: 000129591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 4
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: -758.653504389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2237 2.6626 -0.1002 4.9939

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7190 -89.4006 -109.6902 -2.5457 -0.0906 0.8925

JOB |

Energies

Energy Value Units
SCF Done: -758.653527524 Eh
Zero-point correction 0.231151 Eh
Thermal correction to Energy 0.246064 Eh
Thermal correction to Enthalpy 0.247009 Eh
Thermal correction to Gibbs Free Energy 0.188497 Eh
Sum of electronic and zero-point Energies -758.422377 Eh
Sum of electronic and thermal Energies -758.407463 Eh
Sum of electronic and thermal Enthalpies -758.406519 Eh
Sum of electronic and thermal Free Energies -758.465031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1698 2.7398 -0.2195 4.9942

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9118 -90.0390 -109.4644 1.5649 -0.0005 -2.3227

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