GENERAL INFO

Title: 000173644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1243.84046323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5175 0.3009 -3.6126 5.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4431 -168.2036 -167.7425 -42.5864 2.6215 -11.7683

JOB |

Energies

Energy Value Units
SCF Done: -1243.84048058 Eh
Zero-point correction 0.463491 Eh
Thermal correction to Energy 0.489287 Eh
Thermal correction to Enthalpy 0.490231 Eh
Thermal correction to Gibbs Free Energy 0.401924 Eh
Sum of electronic and zero-point Energies -1243.376990 Eh
Sum of electronic and thermal Energies -1243.351193 Eh
Sum of electronic and thermal Enthalpies -1243.350249 Eh
Sum of electronic and thermal Free Energies -1243.438556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5539 -2.3667 2.6978 5.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0366 -158.2970 -179.6262 35.0631 23.4520 -3.9067

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