GENERAL INFO

Title: 000255943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO4
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: -747.196417848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2945 0.7175 -1.3889 1.5907

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6844 -92.4271 -91.4972 -0.9064 -4.5376 -3.1990

JOB |

Energies

Energy Value Units
SCF Done: -747.196397988 Eh
Zero-point correction 0.285021 Eh
Thermal correction to Energy 0.302601 Eh
Thermal correction to Enthalpy 0.303545 Eh
Thermal correction to Gibbs Free Energy 0.237145 Eh
Sum of electronic and zero-point Energies -746.911377 Eh
Sum of electronic and thermal Energies -746.893797 Eh
Sum of electronic and thermal Enthalpies -746.892853 Eh
Sum of electronic and thermal Free Energies -746.959253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2887 0.7563 -1.3696 1.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8228 -92.2252 -91.4923 -0.8748 -4.7989 -3.1011

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