GENERAL INFO

Title: 000232957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135747
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: -990.527279086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3263 0.8460 -0.0042 0.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1325 -124.1543 -147.3591 -1.3755 0.4093 -0.3346

JOB |

Energies

Energy Value Units
SCF Done: -990.527293558 Eh
Zero-point correction 0.328670 Eh
Thermal correction to Energy 0.350178 Eh
Thermal correction to Enthalpy 0.351122 Eh
Thermal correction to Gibbs Free Energy 0.274636 Eh
Sum of electronic and zero-point Energies -990.198623 Eh
Sum of electronic and thermal Energies -990.177115 Eh
Sum of electronic and thermal Enthalpies -990.176171 Eh
Sum of electronic and thermal Free Energies -990.252657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 0.8551 -0.0052 0.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0747 -124.2659 -147.3679 0.6189 0.0594 -0.0207

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