GENERAL INFO

Title: 000113762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.386649478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1968 2.3768 -0.6560 2.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1729 -118.6232 -143.7261 -0.1196 -9.4376 -6.6701

JOB |

Energies

Energy Value Units
SCF Done: -999.386569037 Eh
Zero-point correction 0.423657 Eh
Thermal correction to Energy 0.445155 Eh
Thermal correction to Enthalpy 0.446099 Eh
Thermal correction to Gibbs Free Energy 0.371047 Eh
Sum of electronic and zero-point Energies -998.962912 Eh
Sum of electronic and thermal Energies -998.941414 Eh
Sum of electronic and thermal Enthalpies -998.940470 Eh
Sum of electronic and thermal Free Energies -999.015522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 -2.2689 0.0024 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8215 -117.1996 -145.7057 0.0115 6.4652 0.0057

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