GENERAL INFO

Title: 000018001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1173.87549923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 0.0054 0.4169 1.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3086 -158.3959 -155.1548 1.9513 2.6762 3.5080

JOB |

Energies

Energy Value Units
SCF Done: -1173.87546660 Eh
Zero-point correction 0.488460 Eh
Thermal correction to Energy 0.517047 Eh
Thermal correction to Enthalpy 0.517991 Eh
Thermal correction to Gibbs Free Energy 0.427141 Eh
Sum of electronic and zero-point Energies -1173.387006 Eh
Sum of electronic and thermal Energies -1173.358419 Eh
Sum of electronic and thermal Enthalpies -1173.357475 Eh
Sum of electronic and thermal Free Energies -1173.448326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9721 0.1072 -0.1921 1.9844

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7028 -157.0766 -155.0684 3.5302 1.6541 4.1034

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