GENERAL INFO

Title: 000058954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -845.765684507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6283 -0.0337 0.0852 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5153 -99.7632 -124.3062 0.8049 -0.1728 -0.7796

JOB |

Energies

Energy Value Units
SCF Done: -845.765763048 Eh
Zero-point correction 0.379625 Eh
Thermal correction to Energy 0.398295 Eh
Thermal correction to Enthalpy 0.399239 Eh
Thermal correction to Gibbs Free Energy 0.332654 Eh
Sum of electronic and zero-point Energies -845.386138 Eh
Sum of electronic and thermal Energies -845.367468 Eh
Sum of electronic and thermal Enthalpies -845.366524 Eh
Sum of electronic and thermal Free Energies -845.433109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6271 -0.0070 -0.1059 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8687 -99.8040 -124.3201 -1.6664 0.1189 -0.3316

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