GENERAL INFO

Title: 000248301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2
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: -960.847849582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1256 -0.8872 -0.2670 0.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0928 -142.9789 -134.5137 3.4157 -9.9745 -4.0086

JOB |

Energies

Energy Value Units
SCF Done: -960.847884985 Eh
Zero-point correction 0.397334 Eh
Thermal correction to Energy 0.420462 Eh
Thermal correction to Enthalpy 0.421406 Eh
Thermal correction to Gibbs Free Energy 0.339284 Eh
Sum of electronic and zero-point Energies -960.450551 Eh
Sum of electronic and thermal Energies -960.427423 Eh
Sum of electronic and thermal Enthalpies -960.426479 Eh
Sum of electronic and thermal Free Energies -960.508601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6106 -0.6255 0.3308 0.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6243 -133.8609 -142.9902 -11.2426 0.6901 0.9502

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