GENERAL INFO

Title: 000212904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33NO3
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: -908.735344621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9804 -3.7458 -0.5501 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4766 -134.0752 -133.3948 -0.0614 5.9850 2.7374

JOB |

Energies

Energy Value Units
SCF Done: -908.735288029 Eh
Zero-point correction 0.470645 Eh
Thermal correction to Energy 0.496175 Eh
Thermal correction to Enthalpy 0.497119 Eh
Thermal correction to Gibbs Free Energy 0.412114 Eh
Sum of electronic and zero-point Energies -908.264643 Eh
Sum of electronic and thermal Energies -908.239113 Eh
Sum of electronic and thermal Enthalpies -908.238169 Eh
Sum of electronic and thermal Free Energies -908.323174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6726 3.8236 0.4716 3.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3497 -134.0719 -133.7811 -1.6681 -5.2916 3.0314

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