GENERAL INFO

Title: 000294338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190098
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: -964.460659530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3904 -1.9862 -3.1267 4.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5547 -167.6500 -146.3238 -21.0780 13.4483 4.3810

JOB |

Energies

Energy Value Units
SCF Done: -964.460585420 Eh
Zero-point correction 0.466124 Eh
Thermal correction to Energy 0.490436 Eh
Thermal correction to Enthalpy 0.491380 Eh
Thermal correction to Gibbs Free Energy 0.413740 Eh
Sum of electronic and zero-point Energies -963.994462 Eh
Sum of electronic and thermal Energies -963.970149 Eh
Sum of electronic and thermal Enthalpies -963.969205 Eh
Sum of electronic and thermal Free Energies -964.046845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4102 -2.0649 -3.0601 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7208 -168.6786 -147.6519 -19.4729 14.5927 6.1931

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