GENERAL INFO

Title: 000017982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.43840528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0451 -0.8381 0.2027 0.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2665 -152.5458 -146.6347 -0.9764 -3.6345 -2.4529

JOB |

Energies

Energy Value Units
SCF Done: -1133.43834490 Eh
Zero-point correction 0.441407 Eh
Thermal correction to Energy 0.466470 Eh
Thermal correction to Enthalpy 0.467414 Eh
Thermal correction to Gibbs Free Energy 0.383756 Eh
Sum of electronic and zero-point Energies -1132.996938 Eh
Sum of electronic and thermal Energies -1132.971875 Eh
Sum of electronic and thermal Enthalpies -1132.970931 Eh
Sum of electronic and thermal Free Energies -1133.054589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1129 0.8034 -0.2959 0.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1240 -153.0065 -146.1199 0.6731 3.3836 -2.1182

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