GENERAL INFO

Title: 000113159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -745.977526118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9163 2.1924 1.3713 2.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9594 -92.2488 -89.0690 5.9240 -7.9158 6.7235

JOB |

Energies

Energy Value Units
SCF Done: -745.977484505 Eh
Zero-point correction 0.262884 Eh
Thermal correction to Energy 0.279700 Eh
Thermal correction to Enthalpy 0.280644 Eh
Thermal correction to Gibbs Free Energy 0.214767 Eh
Sum of electronic and zero-point Energies -745.714600 Eh
Sum of electronic and thermal Energies -745.697785 Eh
Sum of electronic and thermal Enthalpies -745.696841 Eh
Sum of electronic and thermal Free Energies -745.762718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9278 -1.9034 -1.7448 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8176 -94.7929 -86.9655 -6.7284 6.8038 5.8930

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