GENERAL INFO

Title: 000047145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 O 3
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: -921.239743092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 0.1979 -1.3057 1.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6298 -122.4586 -127.0655 -0.5233 -0.0216 7.2108

JOB |

Energies

Energy Value Units
SCF Done: -921.239783440 Eh
Zero-point correction 0.393846 Eh
Thermal correction to Energy 0.417052 Eh
Thermal correction to Enthalpy 0.417996 Eh
Thermal correction to Gibbs Free Energy 0.339166 Eh
Sum of electronic and zero-point Energies -920.845938 Eh
Sum of electronic and thermal Energies -920.822732 Eh
Sum of electronic and thermal Enthalpies -920.821788 Eh
Sum of electronic and thermal Free Energies -920.900617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3850 0.0340 1.3241 1.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5057 -121.1457 -128.5870 1.0045 -0.4286 -6.5808

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