GENERAL INFO

Title: 000019322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 2
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: -1058.31310839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4045 0.1275 0.3512 1.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8838 -149.6733 -146.1102 1.5511 -1.6350 5.6871

JOB |

Energies

Energy Value Units
SCF Done: -1058.31317964 Eh
Zero-point correction 0.440916 Eh
Thermal correction to Energy 0.463374 Eh
Thermal correction to Enthalpy 0.464318 Eh
Thermal correction to Gibbs Free Energy 0.386184 Eh
Sum of electronic and zero-point Energies -1057.872264 Eh
Sum of electronic and thermal Energies -1057.849806 Eh
Sum of electronic and thermal Enthalpies -1057.848862 Eh
Sum of electronic and thermal Free Energies -1057.926996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4125 -0.0035 -0.3439 1.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0054 -149.8165 -146.1219 -0.3555 1.1987 5.7991

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