GENERAL INFO

Title: 000025874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1002.54079045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7607 -2.9587 -1.1601 4.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9377 -152.9468 -147.6717 -11.0922 -0.4956 -6.6553

JOB |

Energies

Energy Value Units
SCF Done: -1002.54067942 Eh
Zero-point correction 0.473990 Eh
Thermal correction to Energy 0.498309 Eh
Thermal correction to Enthalpy 0.499253 Eh
Thermal correction to Gibbs Free Energy 0.418355 Eh
Sum of electronic and zero-point Energies -1002.066689 Eh
Sum of electronic and thermal Energies -1002.042371 Eh
Sum of electronic and thermal Enthalpies -1002.041426 Eh
Sum of electronic and thermal Free Energies -1002.122324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3406 3.2247 1.3575 4.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1714 -154.7768 -148.8358 11.1510 0.5127 -6.9832

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