GENERAL INFO

Title: 000018256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15800
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: -1133.43210025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5131 0.5690 -0.4864 1.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6203 -153.0486 -147.7998 -3.6269 0.7859 -0.5102

JOB |

Energies

Energy Value Units
SCF Done: -1133.43206864 Eh
Zero-point correction 0.440605 Eh
Thermal correction to Energy 0.466036 Eh
Thermal correction to Enthalpy 0.466981 Eh
Thermal correction to Gibbs Free Energy 0.382524 Eh
Sum of electronic and zero-point Energies -1132.991463 Eh
Sum of electronic and thermal Energies -1132.966032 Eh
Sum of electronic and thermal Enthalpies -1132.965088 Eh
Sum of electronic and thermal Free Energies -1133.049545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4564 -0.4967 -0.6936 1.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3837 -153.0797 -147.5017 -3.4632 -2.3484 -0.0500

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