GENERAL INFO

Title: 000283208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22N2
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: -1073.86273974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4956 1.1369 0.5146 1.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3046 -153.4333 -145.9916 -1.4977 2.0141 -1.7207

JOB |

Energies

Energy Value Units
SCF Done: -1073.86267098 Eh
Zero-point correction 0.396904 Eh
Thermal correction to Energy 0.419456 Eh
Thermal correction to Enthalpy 0.420400 Eh
Thermal correction to Gibbs Free Energy 0.342116 Eh
Sum of electronic and zero-point Energies -1073.465767 Eh
Sum of electronic and thermal Energies -1073.443215 Eh
Sum of electronic and thermal Enthalpies -1073.442271 Eh
Sum of electronic and thermal Free Energies -1073.520555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0766 -1.5666 0.4266 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5546 -154.2315 -145.9091 -0.7335 -2.4721 0.5571

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