GENERAL INFO

Title: 000052664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 2
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: -1096.37790044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5288 -0.6322 1.7811 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8954 -147.1616 -148.8733 -2.1708 0.0807 -0.7273

JOB |

Energies

Energy Value Units
SCF Done: -1096.37777114 Eh
Zero-point correction 0.446521 Eh
Thermal correction to Energy 0.469419 Eh
Thermal correction to Enthalpy 0.470364 Eh
Thermal correction to Gibbs Free Energy 0.392216 Eh
Sum of electronic and zero-point Energies -1095.931250 Eh
Sum of electronic and thermal Energies -1095.908352 Eh
Sum of electronic and thermal Enthalpies -1095.907408 Eh
Sum of electronic and thermal Free Energies -1095.985555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6693 0.4488 1.6241 3.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8398 -147.3726 -149.1648 -0.5034 0.2417 0.4795

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