GENERAL INFO

Title: 000285707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179108
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: -960.962767571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9277 -0.6502 1.0344 6.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5555 -133.3140 -147.8404 -12.0797 -2.5384 5.2912

JOB |

Energies

Energy Value Units
SCF Done: -960.962756431 Eh
Zero-point correction 0.402621 Eh
Thermal correction to Energy 0.424458 Eh
Thermal correction to Enthalpy 0.425402 Eh
Thermal correction to Gibbs Free Energy 0.349437 Eh
Sum of electronic and zero-point Energies -960.560136 Eh
Sum of electronic and thermal Energies -960.538298 Eh
Sum of electronic and thermal Enthalpies -960.537354 Eh
Sum of electronic and thermal Free Energies -960.613319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8973 0.7577 1.1292 6.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6208 -133.4204 -148.1503 -12.2855 1.8415 -4.7677

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