GENERAL INFO

Title: 000203502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 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: -1134.40929431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8095 -0.6595 1.5812 1.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9176 -149.4060 -153.8525 -1.1585 7.7188 -5.2575

JOB |

Energies

Energy Value Units
SCF Done: -1134.40925629 Eh
Zero-point correction 0.448040 Eh
Thermal correction to Energy 0.473984 Eh
Thermal correction to Enthalpy 0.474928 Eh
Thermal correction to Gibbs Free Energy 0.389051 Eh
Sum of electronic and zero-point Energies -1133.961217 Eh
Sum of electronic and thermal Energies -1133.935273 Eh
Sum of electronic and thermal Enthalpies -1133.934328 Eh
Sum of electronic and thermal Free Energies -1134.020206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -0.5931 -1.7352 1.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0414 -151.0916 -154.2412 -0.2878 8.5175 3.2214

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