GENERAL INFO

Title: 000226958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO
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: -753.669985410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3023 3.9662 -1.4331 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8449 -113.8538 -112.7490 4.7870 0.0978 6.6916

JOB |

Energies

Energy Value Units
SCF Done: -753.669987924 Eh
Zero-point correction 0.374466 Eh
Thermal correction to Energy 0.394422 Eh
Thermal correction to Enthalpy 0.395366 Eh
Thermal correction to Gibbs Free Energy 0.323477 Eh
Sum of electronic and zero-point Energies -753.295522 Eh
Sum of electronic and thermal Energies -753.275566 Eh
Sum of electronic and thermal Enthalpies -753.274622 Eh
Sum of electronic and thermal Free Energies -753.346511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9432 3.9276 1.7783 4.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8895 -113.6968 -113.9888 -3.1026 0.5599 -6.8561

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