GENERAL INFO

Title: 000123702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -943.810763166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0251 -0.1818 -1.3395 15.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2836 -107.7326 -120.1178 -0.1812 2.1371 -8.0011

JOB |

Energies

Energy Value Units
SCF Done: -943.810712552 Eh
Zero-point correction 0.438515 Eh
Thermal correction to Energy 0.463406 Eh
Thermal correction to Enthalpy 0.464350 Eh
Thermal correction to Gibbs Free Energy 0.380199 Eh
Sum of electronic and zero-point Energies -943.372198 Eh
Sum of electronic and thermal Energies -943.347306 Eh
Sum of electronic and thermal Enthalpies -943.346362 Eh
Sum of electronic and thermal Free Energies -943.430513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0730 -0.8163 -1.8893 15.2129

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9787 -109.0996 -118.2553 3.0818 4.1936 -8.7868

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