GENERAL INFO

Title: 000235668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137142
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: -828.805116082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4497 0.1825 -1.3684 1.4519

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5204 -116.4360 -116.5974 -2.2216 3.5084 1.0690

JOB |

Energies

Energy Value Units
SCF Done: -828.805105359 Eh
Zero-point correction 0.378650 Eh
Thermal correction to Energy 0.399959 Eh
Thermal correction to Enthalpy 0.400903 Eh
Thermal correction to Gibbs Free Energy 0.325896 Eh
Sum of electronic and zero-point Energies -828.426455 Eh
Sum of electronic and thermal Energies -828.405146 Eh
Sum of electronic and thermal Enthalpies -828.404202 Eh
Sum of electronic and thermal Free Energies -828.479209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4373 0.4135 1.3216 1.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4227 -115.6393 -117.4567 0.4066 -4.5037 0.6263

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