GENERAL INFO

Title: 000128018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 3 O 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: -1204.56327034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2756 -3.3700 -3.2958 8.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3447 -172.2026 -161.6055 17.9741 6.3820 6.3697

JOB |

Energies

Energy Value Units
SCF Done: -1204.56324880 Eh
Zero-point correction 0.430765 Eh
Thermal correction to Energy 0.457220 Eh
Thermal correction to Enthalpy 0.458164 Eh
Thermal correction to Gibbs Free Energy 0.370390 Eh
Sum of electronic and zero-point Energies -1204.132484 Eh
Sum of electronic and thermal Energies -1204.106029 Eh
Sum of electronic and thermal Enthalpies -1204.105085 Eh
Sum of electronic and thermal Free Energies -1204.192859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3613 3.2416 -3.2337 8.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0435 -173.3534 -161.9109 17.1950 -5.0101 -6.5433

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