GENERAL INFO

Title: 000049639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33216
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: -1096.39364850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8048 -0.4761 0.6699 1.9831

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4044 -141.6874 -161.2330 -5.6725 -2.0578 -8.0265

JOB |

Energies

Energy Value Units
SCF Done: -1096.39372728 Eh
Zero-point correction 0.445607 Eh
Thermal correction to Energy 0.469199 Eh
Thermal correction to Enthalpy 0.470143 Eh
Thermal correction to Gibbs Free Energy 0.389271 Eh
Sum of electronic and zero-point Energies -1095.948121 Eh
Sum of electronic and thermal Energies -1095.924528 Eh
Sum of electronic and thermal Enthalpies -1095.923584 Eh
Sum of electronic and thermal Free Energies -1096.004456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 -0.5462 -0.6221 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3229 -140.4914 -162.3092 5.3393 -2.7528 6.3177

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