GENERAL INFO

Title: 000094793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 N 1 O 2
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: -832.382559547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 2.7859 0.7441 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2421 -125.0231 -116.8898 5.1946 2.5772 -0.4233

JOB |

Energies

Energy Value Units
SCF Done: -832.382594490 Eh
Zero-point correction 0.447425 Eh
Thermal correction to Energy 0.470310 Eh
Thermal correction to Enthalpy 0.471254 Eh
Thermal correction to Gibbs Free Energy 0.391329 Eh
Sum of electronic and zero-point Energies -831.935169 Eh
Sum of electronic and thermal Energies -831.912285 Eh
Sum of electronic and thermal Enthalpies -831.911340 Eh
Sum of electronic and thermal Free Energies -831.991265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4326 2.8217 -0.5914 2.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3740 -125.1320 -116.8538 -5.7083 2.3685 -0.0502

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