GENERAL INFO

Title: 000266166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -944.858830560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 -0.3437 0.4599 0.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2447 -134.0166 -139.2585 3.3452 -0.7354 3.6198

JOB |

Energies

Energy Value Units
SCF Done: -944.858848194 Eh
Zero-point correction 0.412644 Eh
Thermal correction to Energy 0.434548 Eh
Thermal correction to Enthalpy 0.435492 Eh
Thermal correction to Gibbs Free Energy 0.360989 Eh
Sum of electronic and zero-point Energies -944.446204 Eh
Sum of electronic and thermal Energies -944.424300 Eh
Sum of electronic and thermal Enthalpies -944.423356 Eh
Sum of electronic and thermal Free Energies -944.497859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5567 -0.3063 0.5591 0.8464

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8129 -133.2037 -139.6145 3.4237 -1.4758 2.6039

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