GENERAL INFO

Title: 000287803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192376
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: -960.922799416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7601 -0.9427 -0.0527 1.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0138 -131.2639 -143.4493 -2.4883 6.6384 0.5656

JOB |

Energies

Energy Value Units
SCF Done: -960.922837033 Eh
Zero-point correction 0.403347 Eh
Thermal correction to Energy 0.424243 Eh
Thermal correction to Enthalpy 0.425187 Eh
Thermal correction to Gibbs Free Energy 0.350645 Eh
Sum of electronic and zero-point Energies -960.519490 Eh
Sum of electronic and thermal Energies -960.498594 Eh
Sum of electronic and thermal Enthalpies -960.497650 Eh
Sum of electronic and thermal Free Energies -960.572192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7680 -0.9372 0.0282 1.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8994 -131.2653 -143.4349 -1.7521 6.8368 -0.5470

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