GENERAL INFO

Title: 000126444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1000.16934807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1508 2.0408 -2.6226 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5530 -136.9187 -143.3555 1.6497 9.2849 -0.1423

JOB |

Energies

Energy Value Units
SCF Done: -1000.16932823 Eh
Zero-point correction 0.432257 Eh
Thermal correction to Energy 0.454351 Eh
Thermal correction to Enthalpy 0.455295 Eh
Thermal correction to Gibbs Free Energy 0.378315 Eh
Sum of electronic and zero-point Energies -999.737071 Eh
Sum of electronic and thermal Energies -999.714978 Eh
Sum of electronic and thermal Enthalpies -999.714033 Eh
Sum of electronic and thermal Free Energies -999.791013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1077 -2.0742 -2.6318 3.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8819 -137.4445 -143.7711 2.0152 -9.2413 0.4250

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