GENERAL INFO

Title: 000291344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181955
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: -990.544011234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0570 2.0134 0.4753 2.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2500 -126.2197 -142.5534 2.0571 -1.4703 2.4472

JOB |

Energies

Energy Value Units
SCF Done: -990.543927524 Eh
Zero-point correction 0.331439 Eh
Thermal correction to Energy 0.351542 Eh
Thermal correction to Enthalpy 0.352486 Eh
Thermal correction to Gibbs Free Energy 0.277824 Eh
Sum of electronic and zero-point Energies -990.212488 Eh
Sum of electronic and thermal Energies -990.192385 Eh
Sum of electronic and thermal Enthalpies -990.191441 Eh
Sum of electronic and thermal Free Energies -990.266104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9688 1.7073 0.6556 2.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7205 -125.5560 -141.7084 -3.3612 4.4943 2.1563

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