GENERAL INFO

Title: 000045007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 4
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: -979.046562923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4106 -1.1135 2.5532 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8664 -114.5738 -129.6011 -7.4853 -7.1567 -0.0764

JOB |

Energies

Energy Value Units
SCF Done: -979.046488025 Eh
Zero-point correction 0.384173 Eh
Thermal correction to Energy 0.408827 Eh
Thermal correction to Enthalpy 0.409771 Eh
Thermal correction to Gibbs Free Energy 0.330162 Eh
Sum of electronic and zero-point Energies -978.662315 Eh
Sum of electronic and thermal Energies -978.637661 Eh
Sum of electronic and thermal Enthalpies -978.636717 Eh
Sum of electronic and thermal Free Energies -978.716326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3216 -0.3283 2.7777 2.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5311 -119.5364 -126.4884 -9.5701 1.5993 6.8939

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