GENERAL INFO

Title: 000018979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 4
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: -1284.72805291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7441 2.4278 -0.6916 4.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4497 -172.0808 -173.0798 -17.4596 -2.3453 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -1284.72802941 Eh
Zero-point correction 0.455686 Eh
Thermal correction to Energy 0.484085 Eh
Thermal correction to Enthalpy 0.485029 Eh
Thermal correction to Gibbs Free Energy 0.392151 Eh
Sum of electronic and zero-point Energies -1284.272343 Eh
Sum of electronic and thermal Energies -1284.243944 Eh
Sum of electronic and thermal Enthalpies -1284.243000 Eh
Sum of electronic and thermal Free Energies -1284.335878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9168 1.9957 -1.0303 4.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6953 -168.6379 -173.2436 -20.2906 -0.2031 0.4573

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