GENERAL INFO

Title: 000289775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H31NO3
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: -907.542341332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4780 0.7768 2.0627 4.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3199 -130.5582 -117.8609 5.9308 2.5854 -9.9477

JOB |

Energies

Energy Value Units
SCF Done: -907.542257338 Eh
Zero-point correction 0.451482 Eh
Thermal correction to Energy 0.474151 Eh
Thermal correction to Enthalpy 0.475096 Eh
Thermal correction to Gibbs Free Energy 0.398455 Eh
Sum of electronic and zero-point Energies -907.090775 Eh
Sum of electronic and thermal Energies -907.068106 Eh
Sum of electronic and thermal Enthalpies -907.067162 Eh
Sum of electronic and thermal Free Energies -907.143803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4775 0.9582 -1.9861 4.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9536 -132.2370 -116.2446 -6.2261 1.9030 8.7852

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