GENERAL INFO

Title: 000274575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H30N2
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: -1192.82168428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2791 1.5410 0.6610 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9471 -171.7949 -175.3257 -2.1256 -4.6646 -8.4884

JOB |

Energies

Energy Value Units
SCF Done: -1192.82154585 Eh
Zero-point correction 0.500791 Eh
Thermal correction to Energy 0.529020 Eh
Thermal correction to Enthalpy 0.529965 Eh
Thermal correction to Gibbs Free Energy 0.437182 Eh
Sum of electronic and zero-point Energies -1192.320755 Eh
Sum of electronic and thermal Energies -1192.292525 Eh
Sum of electronic and thermal Enthalpies -1192.291581 Eh
Sum of electronic and thermal Free Energies -1192.384364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 1.5637 -0.6669 1.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4359 -170.6711 -175.9832 3.4771 -4.8708 7.6730

Report data Creative Commons License
This HTML file Creative Commons License