GENERAL INFO

Title: 000155086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96277
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: -753.621120797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1267 3.0569 -1.5869 4.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3845 -112.9570 -111.9879 12.0398 -9.3575 -5.4408

JOB |

Energies

Energy Value Units
SCF Done: -753.621099630 Eh
Zero-point correction 0.370463 Eh
Thermal correction to Energy 0.392462 Eh
Thermal correction to Enthalpy 0.393407 Eh
Thermal correction to Gibbs Free Energy 0.315746 Eh
Sum of electronic and zero-point Energies -753.250637 Eh
Sum of electronic and thermal Energies -753.228637 Eh
Sum of electronic and thermal Enthalpies -753.227693 Eh
Sum of electronic and thermal Free Energies -753.305354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1069 3.4029 -0.6067 4.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1225 -110.5245 -115.0953 14.1191 -5.5486 -4.7366

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