GENERAL INFO

Title: 000002484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1
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: -946.088278603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5071 0.6087 0.0066 0.7923

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4881 -132.1603 -146.9518 -1.5606 -3.8940 -3.3619

JOB |

Energies

Energy Value Units
SCF Done: -946.088244445 Eh
Zero-point correction 0.434023 Eh
Thermal correction to Energy 0.455881 Eh
Thermal correction to Enthalpy 0.456825 Eh
Thermal correction to Gibbs Free Energy 0.382978 Eh
Sum of electronic and zero-point Energies -945.654222 Eh
Sum of electronic and thermal Energies -945.632363 Eh
Sum of electronic and thermal Enthalpies -945.631419 Eh
Sum of electronic and thermal Free Energies -945.705266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4640 -0.6286 0.1300 0.7920

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4080 -131.6005 -147.8421 -1.0593 3.8399 0.6991

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