GENERAL INFO

Title: 000243253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2
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: -828.768691754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6820 0.1796 -0.6955 0.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7034 -116.1624 -121.5551 -10.5738 -0.7123 -5.0917

JOB |

Energies

Energy Value Units
SCF Done: -828.768580244 Eh
Zero-point correction 0.381071 Eh
Thermal correction to Energy 0.400743 Eh
Thermal correction to Enthalpy 0.401687 Eh
Thermal correction to Gibbs Free Energy 0.331101 Eh
Sum of electronic and zero-point Energies -828.387510 Eh
Sum of electronic and thermal Energies -828.367837 Eh
Sum of electronic and thermal Enthalpies -828.366893 Eh
Sum of electronic and thermal Free Energies -828.437480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7159 -0.1639 -0.6648 0.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5851 -116.9444 -121.7466 -9.3571 1.7754 4.6211

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