GENERAL INFO

Title: 000071509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46396
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: -1134.44067559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8320 0.1426 0.1595 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0820 -153.5173 -154.2002 -2.3589 -3.7800 6.9919

JOB |

Energies

Energy Value Units
SCF Done: -1134.44046552 Eh
Zero-point correction 0.453885 Eh
Thermal correction to Energy 0.476074 Eh
Thermal correction to Enthalpy 0.477018 Eh
Thermal correction to Gibbs Free Energy 0.401959 Eh
Sum of electronic and zero-point Energies -1133.986580 Eh
Sum of electronic and thermal Energies -1133.964391 Eh
Sum of electronic and thermal Enthalpies -1133.963447 Eh
Sum of electronic and thermal Free Energies -1134.038506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8421 -0.0106 -0.0877 1.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0572 -150.4095 -157.9348 2.5887 3.3522 5.4188

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