GENERAL INFO

Title: 000158081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 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: -942.211915786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2737 -2.2208 1.1245 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5665 -121.0069 -119.6481 -18.0823 2.6939 6.6187

JOB |

Energies

Energy Value Units
SCF Done: -942.211969990 Eh
Zero-point correction 0.404440 Eh
Thermal correction to Energy 0.426834 Eh
Thermal correction to Enthalpy 0.427778 Eh
Thermal correction to Gibbs Free Energy 0.352328 Eh
Sum of electronic and zero-point Energies -941.807530 Eh
Sum of electronic and thermal Energies -941.785136 Eh
Sum of electronic and thermal Enthalpies -941.784192 Eh
Sum of electronic and thermal Free Energies -941.859642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1746 1.3200 -2.1675 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3365 -120.9400 -121.7992 -4.0359 17.8435 6.5053

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