GENERAL INFO

Title: 000070857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46852
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: -939.865597697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.8679 0.0559 0.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1414 -95.2871 -119.0870 -0.0354 0.0123 6.2398

JOB |

Energies

Energy Value Units
SCF Done: -939.865577383 Eh
Zero-point correction 0.357351 Eh
Thermal correction to Energy 0.380686 Eh
Thermal correction to Enthalpy 0.381630 Eh
Thermal correction to Gibbs Free Energy 0.303427 Eh
Sum of electronic and zero-point Energies -939.508227 Eh
Sum of electronic and thermal Energies -939.484891 Eh
Sum of electronic and thermal Enthalpies -939.483947 Eh
Sum of electronic and thermal Free Energies -939.562150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.8600 0.1279 0.8695

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1416 -93.8363 -120.5332 0.0045 -0.0060 0.5725

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