GENERAL INFO

Title: 000286969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N4
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: -990.558039138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1254 0.3820 0.9154 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6886 -123.3947 -148.8105 -2.9240 -4.7054 4.6621

JOB |

Energies

Energy Value Units
SCF Done: -990.558012196 Eh
Zero-point correction 0.332586 Eh
Thermal correction to Energy 0.352707 Eh
Thermal correction to Enthalpy 0.353651 Eh
Thermal correction to Gibbs Free Energy 0.281379 Eh
Sum of electronic and zero-point Energies -990.225427 Eh
Sum of electronic and thermal Energies -990.205305 Eh
Sum of electronic and thermal Enthalpies -990.204361 Eh
Sum of electronic and thermal Free Energies -990.276633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7296 -2.7369 -0.5192 3.2789

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1949 -117.7066 -150.1498 0.6765 -0.0567 1.5162

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