GENERAL INFO

Title: 000122592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1135.02544275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4084 0.4397 -0.8229 18.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2200 -132.4695 -137.5949 -7.4475 3.9543 -5.9142

JOB |

Energies

Energy Value Units
SCF Done: -1135.02539473 Eh
Zero-point correction 0.476782 Eh
Thermal correction to Energy 0.503543 Eh
Thermal correction to Enthalpy 0.504487 Eh
Thermal correction to Gibbs Free Energy 0.416514 Eh
Sum of electronic and zero-point Energies -1134.548612 Eh
Sum of electronic and thermal Energies -1134.521852 Eh
Sum of electronic and thermal Enthalpies -1134.520908 Eh
Sum of electronic and thermal Free Energies -1134.608880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7260 -2.3993 0.2794 16.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6860 -129.5884 -141.2840 0.8528 -2.0751 -0.8140

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