GENERAL INFO

Title: 000202032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1023.99463499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2083 1.7138 -0.8570 10.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3766 -124.6008 -133.5892 -16.2692 -0.7158 3.9153

JOB |

Energies

Energy Value Units
SCF Done: -1023.99461438 Eh
Zero-point correction 0.500380 Eh
Thermal correction to Energy 0.524444 Eh
Thermal correction to Enthalpy 0.525388 Eh
Thermal correction to Gibbs Free Energy 0.446797 Eh
Sum of electronic and zero-point Energies -1023.494235 Eh
Sum of electronic and thermal Energies -1023.470171 Eh
Sum of electronic and thermal Enthalpies -1023.469226 Eh
Sum of electronic and thermal Free Energies -1023.547817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5750 -1.7150 -1.3691 8.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3206 -131.5026 -133.8926 -0.8266 -0.3475 3.0898

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