GENERAL INFO

Title: 000238992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N4
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: -1034.64491681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 -2.3981 0.0205 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6819 -141.7997 -143.2035 1.4056 5.9029 -2.3063

JOB |

Energies

Energy Value Units
SCF Done: -1034.64483944 Eh
Zero-point correction 0.455265 Eh
Thermal correction to Energy 0.477604 Eh
Thermal correction to Enthalpy 0.478548 Eh
Thermal correction to Gibbs Free Energy 0.401244 Eh
Sum of electronic and zero-point Energies -1034.189575 Eh
Sum of electronic and thermal Energies -1034.167236 Eh
Sum of electronic and thermal Enthalpies -1034.166292 Eh
Sum of electronic and thermal Free Energies -1034.243596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3428 2.3732 -0.0056 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2061 -142.1919 -144.5608 -0.4065 -4.9808 -3.1953

Report data Creative Commons License
This HTML file Creative Commons License