GENERAL INFO

Title: 000052737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -791.669756841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1216 0.4695 -0.7323 0.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1676 -114.7416 -118.1149 -5.6139 1.5770 -1.3667

JOB |

Energies

Energy Value Units
SCF Done: -791.669681475 Eh
Zero-point correction 0.381831 Eh
Thermal correction to Energy 0.401462 Eh
Thermal correction to Enthalpy 0.402406 Eh
Thermal correction to Gibbs Free Energy 0.331225 Eh
Sum of electronic and zero-point Energies -791.287850 Eh
Sum of electronic and thermal Energies -791.268219 Eh
Sum of electronic and thermal Enthalpies -791.267275 Eh
Sum of electronic and thermal Free Energies -791.338457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0843 0.5496 0.6801 0.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8526 -113.9620 -118.2552 6.6406 1.1843 1.0773

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