GENERAL INFO

Title: 000019672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 3
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: -903.919517368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2716 -5.1339 -1.5505 6.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7845 -118.2320 -124.5308 -10.9264 0.2865 -1.4238

JOB |

Energies

Energy Value Units
SCF Done: -903.919508072 Eh
Zero-point correction 0.381474 Eh
Thermal correction to Energy 0.404678 Eh
Thermal correction to Enthalpy 0.405622 Eh
Thermal correction to Gibbs Free Energy 0.325648 Eh
Sum of electronic and zero-point Energies -903.538034 Eh
Sum of electronic and thermal Energies -903.514830 Eh
Sum of electronic and thermal Enthalpies -903.513886 Eh
Sum of electronic and thermal Free Energies -903.593860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3517 -5.0064 1.7792 6.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8501 -118.4637 -125.5862 10.3946 0.9648 2.5217

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