GENERAL INFO

Title: 000221790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H28N2
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: -1191.59407156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 1.3608 0.0432 1.3618

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9269 -160.7016 -179.5879 -0.6966 3.4721 1.1287

JOB |

Energies

Energy Value Units
SCF Done: -1191.59401820 Eh
Zero-point correction 0.480168 Eh
Thermal correction to Energy 0.506403 Eh
Thermal correction to Enthalpy 0.507347 Eh
Thermal correction to Gibbs Free Energy 0.417850 Eh
Sum of electronic and zero-point Energies -1191.113851 Eh
Sum of electronic and thermal Energies -1191.087615 Eh
Sum of electronic and thermal Enthalpies -1191.086671 Eh
Sum of electronic and thermal Free Energies -1191.176168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 -1.3605 -0.0354 1.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3440 -160.6918 -179.2462 -0.4549 -4.2109 0.0021

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