GENERAL INFO

Title: 000257806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H26N4
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: -1299.82639135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8322 0.8717 -1.0449 5.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5296 -182.3933 -175.0544 7.0727 -0.9482 -12.7419

JOB |

Energies

Energy Value Units
SCF Done: -1299.82633260 Eh
Zero-point correction 0.471093 Eh
Thermal correction to Energy 0.498270 Eh
Thermal correction to Enthalpy 0.499214 Eh
Thermal correction to Gibbs Free Energy 0.406841 Eh
Sum of electronic and zero-point Energies -1299.355239 Eh
Sum of electronic and thermal Energies -1299.328063 Eh
Sum of electronic and thermal Enthalpies -1299.327118 Eh
Sum of electronic and thermal Free Energies -1299.419492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2266 -2.4558 1.1461 5.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0565 -191.6958 -165.4926 5.4731 5.2584 -1.1710

Report data Creative Commons License
This HTML file Creative Commons License