GENERAL INFO

Title: 000108143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1132.33704741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7278 4.5233 0.3683 5.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8677 -151.3193 -158.1605 13.6636 4.2151 1.9286

JOB |

Energies

Energy Value Units
SCF Done: -1132.33704070 Eh
Zero-point correction 0.419229 Eh
Thermal correction to Energy 0.443918 Eh
Thermal correction to Enthalpy 0.444863 Eh
Thermal correction to Gibbs Free Energy 0.364139 Eh
Sum of electronic and zero-point Energies -1131.917812 Eh
Sum of electronic and thermal Energies -1131.893122 Eh
Sum of electronic and thermal Enthalpies -1131.892178 Eh
Sum of electronic and thermal Free Energies -1131.972902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6619 4.5678 -0.2934 5.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0918 -152.1066 -158.2437 -14.4267 4.0007 -1.7215

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