GENERAL INFO

Title: 000216376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO
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: -790.481148716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9375 0.8417 1.2248 2.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3516 -105.3631 -109.5374 -1.1554 -0.2531 5.1195

JOB |

Energies

Energy Value Units
SCF Done: -790.481163165 Eh
Zero-point correction 0.359272 Eh
Thermal correction to Energy 0.377876 Eh
Thermal correction to Enthalpy 0.378821 Eh
Thermal correction to Gibbs Free Energy 0.311868 Eh
Sum of electronic and zero-point Energies -790.121891 Eh
Sum of electronic and thermal Energies -790.103287 Eh
Sum of electronic and thermal Enthalpies -790.102343 Eh
Sum of electronic and thermal Free Energies -790.169295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0198 0.5152 -1.2732 2.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0380 -106.0556 -109.6342 3.5561 -0.9758 -5.0320

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