GENERAL INFO

Title: 000015001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 3
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: -1134.63457337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9575 1.3044 2.0162 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9198 -153.9685 -145.6405 1.2892 -1.0632 -4.2034

JOB |

Energies

Energy Value Units
SCF Done: -1134.63449808 Eh
Zero-point correction 0.460583 Eh
Thermal correction to Energy 0.487906 Eh
Thermal correction to Enthalpy 0.488850 Eh
Thermal correction to Gibbs Free Energy 0.401124 Eh
Sum of electronic and zero-point Energies -1134.173915 Eh
Sum of electronic and thermal Energies -1134.146592 Eh
Sum of electronic and thermal Enthalpies -1134.145648 Eh
Sum of electronic and thermal Free Energies -1134.233374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9925 -0.0523 -2.3561 3.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7466 -147.4594 -153.9287 -0.7995 -0.5502 3.3489

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