GENERAL INFO

Title: 000059355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37761
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: -1058.31730530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2685 0.6774 -1.1562 1.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2644 -144.3575 -143.4033 2.0939 3.2944 2.2602

JOB |

Energies

Energy Value Units
SCF Done: -1058.31722955 Eh
Zero-point correction 0.438112 Eh
Thermal correction to Energy 0.461376 Eh
Thermal correction to Enthalpy 0.462321 Eh
Thermal correction to Gibbs Free Energy 0.380778 Eh
Sum of electronic and zero-point Energies -1057.879117 Eh
Sum of electronic and thermal Energies -1057.855853 Eh
Sum of electronic and thermal Enthalpies -1057.854909 Eh
Sum of electronic and thermal Free Energies -1057.936452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1642 0.2558 1.4081 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0200 -140.6409 -145.7692 -2.9592 1.4233 -1.8592

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