GENERAL INFO

Title: 000024867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1003.18888029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.5248 1.7334 -2.2213 21.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9948 -105.5072 -117.1369 8.6215 -12.1969 -6.2691

JOB |

Energies

Energy Value Units
SCF Done: -1003.18878922 Eh
Zero-point correction 0.503320 Eh
Thermal correction to Energy 0.527046 Eh
Thermal correction to Enthalpy 0.527990 Eh
Thermal correction to Gibbs Free Energy 0.450609 Eh
Sum of electronic and zero-point Energies -1002.685469 Eh
Sum of electronic and thermal Energies -1002.661743 Eh
Sum of electronic and thermal Enthalpies -1002.660799 Eh
Sum of electronic and thermal Free Energies -1002.738180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.3100 -2.4981 2.1392 19.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8192 -106.4185 -117.5195 -4.6588 12.5563 -5.3337

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