GENERAL INFO

Title: 000200449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -753.619978936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6926 -0.6780 -0.3890 1.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5326 -115.6187 -108.1576 -2.4030 2.4762 1.8704

JOB |

Energies

Energy Value Units
SCF Done: -753.619892495 Eh
Zero-point correction 0.374875 Eh
Thermal correction to Energy 0.394357 Eh
Thermal correction to Enthalpy 0.395301 Eh
Thermal correction to Gibbs Free Energy 0.325763 Eh
Sum of electronic and zero-point Energies -753.245018 Eh
Sum of electronic and thermal Energies -753.225535 Eh
Sum of electronic and thermal Enthalpies -753.224591 Eh
Sum of electronic and thermal Free Energies -753.294129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7301 0.7060 0.2426 1.0441

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7021 -114.4207 -109.2187 2.9959 -2.7763 3.0238

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