GENERAL INFO

Title: 000202800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 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: -1078.92081275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9840 3.4464 1.1351 3.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4793 -161.1279 -156.8810 6.0134 -4.6420 -5.4529

JOB |

Energies

Energy Value Units
SCF Done: -1078.92080681 Eh
Zero-point correction 0.502527 Eh
Thermal correction to Energy 0.527949 Eh
Thermal correction to Enthalpy 0.528894 Eh
Thermal correction to Gibbs Free Energy 0.446960 Eh
Sum of electronic and zero-point Energies -1078.418279 Eh
Sum of electronic and thermal Energies -1078.392857 Eh
Sum of electronic and thermal Enthalpies -1078.391913 Eh
Sum of electronic and thermal Free Energies -1078.473846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9813 -3.4548 -1.1117 3.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8468 -160.7214 -156.7377 -6.3679 4.5817 -5.4296

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