GENERAL INFO

Title: 000023164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2
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: -964.476172018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6697 -3.5015 -1.3642 4.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5505 -153.3245 -143.3594 -8.1598 1.4346 -7.2206

JOB |

Energies

Energy Value Units
SCF Done: -964.476173902 Eh
Zero-point correction 0.464982 Eh
Thermal correction to Energy 0.490422 Eh
Thermal correction to Enthalpy 0.491366 Eh
Thermal correction to Gibbs Free Energy 0.408246 Eh
Sum of electronic and zero-point Energies -964.011191 Eh
Sum of electronic and thermal Energies -963.985752 Eh
Sum of electronic and thermal Enthalpies -963.984808 Eh
Sum of electronic and thermal Free Energies -964.067928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3522 3.5683 1.5306 4.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4144 -153.8898 -144.2986 7.5041 -1.4098 -7.5730

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