GENERAL INFO

Title: 000218453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N4
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: -1027.40437874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2511 2.4754 1.1312 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1743 -139.4722 -141.1436 3.4770 -3.6649 6.5051

JOB |

Energies

Energy Value Units
SCF Done: -1027.40437443 Eh
Zero-point correction 0.315913 Eh
Thermal correction to Energy 0.335762 Eh
Thermal correction to Enthalpy 0.336706 Eh
Thermal correction to Gibbs Free Energy 0.264876 Eh
Sum of electronic and zero-point Energies -1027.088462 Eh
Sum of electronic and thermal Energies -1027.068612 Eh
Sum of electronic and thermal Enthalpies -1027.067668 Eh
Sum of electronic and thermal Free Energies -1027.139498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1506 2.7655 -0.0243 2.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0950 -134.5852 -146.1610 2.1856 -3.9821 3.5276

Report data Creative Commons License
This HTML file Creative Commons License