GENERAL INFO

Title: 000090307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -939.784734146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6829 2.7288 -0.2839 3.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8274 -115.1828 -123.7366 -3.8997 -4.6315 0.8462

JOB |

Energies

Energy Value Units
SCF Done: -939.784753630 Eh
Zero-point correction 0.357061 Eh
Thermal correction to Energy 0.380021 Eh
Thermal correction to Enthalpy 0.380965 Eh
Thermal correction to Gibbs Free Energy 0.301767 Eh
Sum of electronic and zero-point Energies -939.427693 Eh
Sum of electronic and thermal Energies -939.404733 Eh
Sum of electronic and thermal Enthalpies -939.403788 Eh
Sum of electronic and thermal Free Energies -939.482986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6580 -2.7104 -0.5121 3.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3552 -115.4511 -123.7384 -4.7422 3.5814 0.2139

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