GENERAL INFO

Title: 000283556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178372
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: -828.822552905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4413 -2.9102 0.0203 5.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6720 -116.5975 -118.6628 10.8388 -0.1075 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -828.822551703 Eh
Zero-point correction 0.379256 Eh
Thermal correction to Energy 0.401076 Eh
Thermal correction to Enthalpy 0.402021 Eh
Thermal correction to Gibbs Free Energy 0.325624 Eh
Sum of electronic and zero-point Energies -828.443296 Eh
Sum of electronic and thermal Energies -828.421475 Eh
Sum of electronic and thermal Enthalpies -828.420531 Eh
Sum of electronic and thermal Free Energies -828.496928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4177 -2.9461 0.0003 5.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9707 -116.9279 -118.6628 11.3654 -0.0163 -0.0058

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