GENERAL INFO

Title: 000017907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11465
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: -1133.43861214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8749 -0.5942 -0.1909 1.0747

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3217 -152.8681 -148.6687 -1.1567 -6.1120 -1.7946

JOB |

Energies

Energy Value Units
SCF Done: -1133.43846382 Eh
Zero-point correction 0.440970 Eh
Thermal correction to Energy 0.466273 Eh
Thermal correction to Enthalpy 0.467217 Eh
Thermal correction to Gibbs Free Energy 0.381321 Eh
Sum of electronic and zero-point Energies -1132.997494 Eh
Sum of electronic and thermal Energies -1132.972191 Eh
Sum of electronic and thermal Enthalpies -1132.971247 Eh
Sum of electronic and thermal Free Energies -1133.057143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9017 0.5646 0.1545 1.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7815 -153.1670 -148.1824 0.9705 5.9805 -1.7092

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