GENERAL INFO

Title: 000025178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -965.657950239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4683 -0.3477 1.0431 1.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5268 -142.4774 -137.1912 -0.6875 4.3425 -1.0250

JOB |

Energies

Energy Value Units
SCF Done: -965.657929413 Eh
Zero-point correction 0.487492 Eh
Thermal correction to Energy 0.513714 Eh
Thermal correction to Enthalpy 0.514659 Eh
Thermal correction to Gibbs Free Energy 0.426771 Eh
Sum of electronic and zero-point Energies -965.170437 Eh
Sum of electronic and thermal Energies -965.144215 Eh
Sum of electronic and thermal Enthalpies -965.143271 Eh
Sum of electronic and thermal Free Energies -965.231159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4592 -0.3674 -1.0404 1.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7557 -142.4937 -137.3219 0.5238 4.0646 1.0692

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