GENERAL INFO

Title: 000227913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142793
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: -753.669593956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6860 3.2054 2.4826 4.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3199 -114.8576 -109.9835 -6.0311 -3.9014 -4.2665

JOB |

Energies

Energy Value Units
SCF Done: -753.669549788 Eh
Zero-point correction 0.374419 Eh
Thermal correction to Energy 0.395227 Eh
Thermal correction to Enthalpy 0.396171 Eh
Thermal correction to Gibbs Free Energy 0.322186 Eh
Sum of electronic and zero-point Energies -753.295130 Eh
Sum of electronic and thermal Energies -753.274323 Eh
Sum of electronic and thermal Enthalpies -753.273379 Eh
Sum of electronic and thermal Free Energies -753.347364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5184 3.4822 -2.1250 4.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6841 -117.3918 -108.9028 5.2646 -3.0777 3.9540

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