GENERAL INFO

Title: 000267774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H23N
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: -1133.94153017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8829 0.2187 -1.1820 1.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7884 -152.4641 -167.9799 -4.1722 2.3072 1.3789

JOB |

Energies

Energy Value Units
SCF Done: -1133.94146967 Eh
Zero-point correction 0.418606 Eh
Thermal correction to Energy 0.442968 Eh
Thermal correction to Enthalpy 0.443912 Eh
Thermal correction to Gibbs Free Energy 0.360183 Eh
Sum of electronic and zero-point Energies -1133.522864 Eh
Sum of electronic and thermal Energies -1133.498502 Eh
Sum of electronic and thermal Enthalpies -1133.497558 Eh
Sum of electronic and thermal Free Energies -1133.581286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8771 0.0492 -1.2057 1.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6926 -151.4077 -168.0992 -3.3364 2.3840 0.3505

Report data Creative Commons License
This HTML file Creative Commons License