GENERAL INFO

Title: 000039278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1151.66250183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0205 3.4339 -0.7422 4.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3846 -160.4603 -153.3790 2.0679 3.2683 -1.0553

JOB |

Energies

Energy Value Units
SCF Done: -1151.66247565 Eh
Zero-point correction 0.461232 Eh
Thermal correction to Energy 0.486562 Eh
Thermal correction to Enthalpy 0.487507 Eh
Thermal correction to Gibbs Free Energy 0.402481 Eh
Sum of electronic and zero-point Energies -1151.201244 Eh
Sum of electronic and thermal Energies -1151.175913 Eh
Sum of electronic and thermal Enthalpies -1151.174969 Eh
Sum of electronic and thermal Free Energies -1151.259994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0192 3.4174 0.8212 4.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6954 -158.3257 -155.1747 0.0759 3.7103 -3.5222

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