GENERAL INFO

Title: 000094255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.37465184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 -1.9278 -0.3612 1.9814

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6286 -140.8491 -149.6000 -2.3371 0.1735 -2.6232

JOB |

Energies

Energy Value Units
SCF Done: -1074.37460051 Eh
Zero-point correction 0.429326 Eh
Thermal correction to Energy 0.451423 Eh
Thermal correction to Enthalpy 0.452367 Eh
Thermal correction to Gibbs Free Energy 0.379803 Eh
Sum of electronic and zero-point Energies -1073.945275 Eh
Sum of electronic and thermal Energies -1073.923177 Eh
Sum of electronic and thermal Enthalpies -1073.922233 Eh
Sum of electronic and thermal Free Energies -1073.994798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5820 1.8472 0.4180 1.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7587 -141.6736 -149.7199 2.1359 0.0015 -2.3866

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