GENERAL INFO

Title: 000247877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2
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: -964.487178358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0322 -3.2070 -1.0967 3.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3889 -141.5599 -148.2926 -0.6386 3.3872 2.5595

JOB |

Energies

Energy Value Units
SCF Done: -964.487259584 Eh
Zero-point correction 0.466236 Eh
Thermal correction to Energy 0.491423 Eh
Thermal correction to Enthalpy 0.492367 Eh
Thermal correction to Gibbs Free Energy 0.409531 Eh
Sum of electronic and zero-point Energies -964.021023 Eh
Sum of electronic and thermal Energies -963.995837 Eh
Sum of electronic and thermal Enthalpies -963.994893 Eh
Sum of electronic and thermal Free Energies -964.077729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 3.3895 0.0094 3.3895

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1606 -141.6696 -149.3675 -0.0361 -1.0217 -0.0098

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