GENERAL INFO

Title: 000053642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1023.57715131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3366 2.1390 -1.2561 2.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4589 -145.0614 -149.7191 9.9905 -1.8513 -1.2833

JOB |

Energies

Energy Value Units
SCF Done: -1023.57717163 Eh
Zero-point correction 0.486333 Eh
Thermal correction to Energy 0.509334 Eh
Thermal correction to Enthalpy 0.510278 Eh
Thermal correction to Gibbs Free Energy 0.434605 Eh
Sum of electronic and zero-point Energies -1023.090838 Eh
Sum of electronic and thermal Energies -1023.067838 Eh
Sum of electronic and thermal Enthalpies -1023.066894 Eh
Sum of electronic and thermal Free Energies -1023.142567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3689 -2.1788 1.1761 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7171 -144.7382 -149.7664 -10.1642 1.5797 -1.2809

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