GENERAL INFO

Title: 000017659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11778
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: -1134.62454508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2987 0.8227 -0.7257 1.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0378 -154.4456 -147.3280 0.1597 0.1023 -1.4676

JOB |

Energies

Energy Value Units
SCF Done: -1134.62436814 Eh
Zero-point correction 0.460755 Eh
Thermal correction to Energy 0.487307 Eh
Thermal correction to Enthalpy 0.488251 Eh
Thermal correction to Gibbs Free Energy 0.401175 Eh
Sum of electronic and zero-point Energies -1134.163613 Eh
Sum of electronic and thermal Energies -1134.137061 Eh
Sum of electronic and thermal Enthalpies -1134.136117 Eh
Sum of electronic and thermal Free Energies -1134.223193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3798 0.5925 0.8923 1.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2196 -154.5855 -146.7726 0.3875 0.1791 -0.2407

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