GENERAL INFO

Title: 000193310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 5
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: -940.097846924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0054 0.2253 2.2434 2.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5818 -106.6431 -119.3849 11.2590 -1.3150 5.4399

JOB |

Energies

Energy Value Units
SCF Done: -940.097842636 Eh
Zero-point correction 0.374838 Eh
Thermal correction to Energy 0.397303 Eh
Thermal correction to Enthalpy 0.398248 Eh
Thermal correction to Gibbs Free Energy 0.320350 Eh
Sum of electronic and zero-point Energies -939.723005 Eh
Sum of electronic and thermal Energies -939.700539 Eh
Sum of electronic and thermal Enthalpies -939.699595 Eh
Sum of electronic and thermal Free Energies -939.777492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0723 -0.3078 -2.2324 2.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1710 -104.8324 -119.4924 -10.3726 2.2885 4.4813

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