GENERAL INFO

Title: 000126371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 3 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1169.07812373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4361 -2.9763 -0.4373 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2541 -103.4515 -166.1658 5.0012 -4.8311 2.2063

JOB |

Energies

Energy Value Units
SCF Done: -1169.07811097 Eh
Zero-point correction 0.472219 Eh
Thermal correction to Energy 0.496419 Eh
Thermal correction to Enthalpy 0.497363 Eh
Thermal correction to Gibbs Free Energy 0.417789 Eh
Sum of electronic and zero-point Energies -1168.605891 Eh
Sum of electronic and thermal Energies -1168.581692 Eh
Sum of electronic and thermal Enthalpies -1168.580748 Eh
Sum of electronic and thermal Free Energies -1168.660322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2173 -3.3353 0.2791 4.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8271 -102.5132 -166.1629 -5.1095 -5.7922 0.6151

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