GENERAL INFO

Title: 000140420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -941.026171212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6020 -0.1832 -0.2269 4.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1697 -94.5836 -136.2949 3.6594 13.3776 0.7997

JOB |

Energies

Energy Value Units
SCF Done: -941.026180183 Eh
Zero-point correction 0.377816 Eh
Thermal correction to Energy 0.402635 Eh
Thermal correction to Enthalpy 0.403579 Eh
Thermal correction to Gibbs Free Energy 0.319445 Eh
Sum of electronic and zero-point Energies -940.648365 Eh
Sum of electronic and thermal Energies -940.623545 Eh
Sum of electronic and thermal Enthalpies -940.622601 Eh
Sum of electronic and thermal Free Energies -940.706735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2694 -1.7074 -0.3431 4.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1581 -102.8664 -136.7876 19.5341 13.5462 -2.3853

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