GENERAL INFO

Title: 000114175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 N 1 O 1
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: -1062.77230929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 -0.1420 1.0863 1.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7290 -152.5774 -156.3893 10.3800 5.2324 7.2572

JOB |

Energies

Energy Value Units
SCF Done: -1062.77234598 Eh
Zero-point correction 0.517281 Eh
Thermal correction to Energy 0.540445 Eh
Thermal correction to Enthalpy 0.541389 Eh
Thermal correction to Gibbs Free Energy 0.465474 Eh
Sum of electronic and zero-point Energies -1062.255065 Eh
Sum of electronic and thermal Energies -1062.231901 Eh
Sum of electronic and thermal Enthalpies -1062.230957 Eh
Sum of electronic and thermal Free Energies -1062.306872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 0.1222 -1.0888 1.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8509 -152.2119 -156.6560 -10.4612 -5.0904 7.2788

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