GENERAL INFO

Title: 000100032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 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: -945.748138742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6040 1.2685 3.7405 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2408 -137.9223 -121.5663 -5.5899 -13.5438 1.5025

JOB |

Energies

Energy Value Units
SCF Done: -945.748141662 Eh
Zero-point correction 0.469238 Eh
Thermal correction to Energy 0.495957 Eh
Thermal correction to Enthalpy 0.496901 Eh
Thermal correction to Gibbs Free Energy 0.407871 Eh
Sum of electronic and zero-point Energies -945.278904 Eh
Sum of electronic and thermal Energies -945.252185 Eh
Sum of electronic and thermal Enthalpies -945.251240 Eh
Sum of electronic and thermal Free Energies -945.340271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5394 1.2233 3.8163 5.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8070 -138.1101 -122.1534 -5.3494 -14.0333 0.8580

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