GENERAL INFO

Title: 000179733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -827.601691441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3593 3.1930 -4.6191 6.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0216 -110.5458 -120.4623 -10.8957 0.9145 0.1545

JOB |

Energies

Energy Value Units
SCF Done: -827.601642914 Eh
Zero-point correction 0.361893 Eh
Thermal correction to Energy 0.379139 Eh
Thermal correction to Enthalpy 0.380083 Eh
Thermal correction to Gibbs Free Energy 0.318833 Eh
Sum of electronic and zero-point Energies -827.239750 Eh
Sum of electronic and thermal Energies -827.222504 Eh
Sum of electronic and thermal Enthalpies -827.221560 Eh
Sum of electronic and thermal Free Energies -827.282810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0596 -3.9308 4.1726 6.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8141 -114.1586 -120.3786 11.8731 -0.0851 0.4972

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