GENERAL INFO

Title: 000023072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 1
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: -1022.40956088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3019 -0.8804 0.8431 1.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8116 -143.5968 -142.5329 1.8931 -1.0056 -2.7855

JOB |

Energies

Energy Value Units
SCF Done: -1022.40943778 Eh
Zero-point correction 0.464475 Eh
Thermal correction to Energy 0.486376 Eh
Thermal correction to Enthalpy 0.487320 Eh
Thermal correction to Gibbs Free Energy 0.412447 Eh
Sum of electronic and zero-point Energies -1021.944963 Eh
Sum of electronic and thermal Energies -1021.923062 Eh
Sum of electronic and thermal Enthalpies -1021.922117 Eh
Sum of electronic and thermal Free Energies -1021.996991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4194 1.0547 -0.5360 1.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2590 -141.4859 -144.2784 -0.9293 0.1796 -2.5938

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