GENERAL INFO

Title: 000202292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 3
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: -1210.75875654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0919 -0.4309 3.1645 3.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6247 -168.8874 -157.4404 3.1318 11.2043 -0.7293

JOB |

Energies

Energy Value Units
SCF Done: -1210.75871388 Eh
Zero-point correction 0.479160 Eh
Thermal correction to Energy 0.503921 Eh
Thermal correction to Enthalpy 0.504865 Eh
Thermal correction to Gibbs Free Energy 0.421966 Eh
Sum of electronic and zero-point Energies -1210.279554 Eh
Sum of electronic and thermal Energies -1210.254793 Eh
Sum of electronic and thermal Enthalpies -1210.253849 Eh
Sum of electronic and thermal Free Energies -1210.336748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1494 -0.3014 3.1768 3.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7739 -161.1780 -159.1412 -9.8953 6.0776 -8.5937

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