GENERAL INFO

Title: 000059502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 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: -1025.16446132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6586 1.5932 -0.2579 16.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1307 -130.3524 -136.7558 -0.6248 -3.8904 -1.7455

JOB |

Energies

Energy Value Units
SCF Done: -1025.16425392 Eh
Zero-point correction 0.519105 Eh
Thermal correction to Energy 0.543788 Eh
Thermal correction to Enthalpy 0.544732 Eh
Thermal correction to Gibbs Free Energy 0.464435 Eh
Sum of electronic and zero-point Energies -1024.645149 Eh
Sum of electronic and thermal Energies -1024.620466 Eh
Sum of electronic and thermal Enthalpies -1024.619522 Eh
Sum of electronic and thermal Free Energies -1024.699819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0807 -1.6990 0.7104 15.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2016 -131.7415 -135.5670 2.6878 3.4156 -2.9314

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