GENERAL INFO

Title: 000076809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -668.719268330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2656 -1.1642 -0.1364 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3572 -77.3796 -82.8738 1.8694 1.3505 -3.7599

JOB |

Energies

Energy Value Units
SCF Done: -668.719247028 Eh
Zero-point correction 0.229265 Eh
Thermal correction to Energy 0.244566 Eh
Thermal correction to Enthalpy 0.245510 Eh
Thermal correction to Gibbs Free Energy 0.185472 Eh
Sum of electronic and zero-point Energies -668.489982 Eh
Sum of electronic and thermal Energies -668.474681 Eh
Sum of electronic and thermal Enthalpies -668.473737 Eh
Sum of electronic and thermal Free Energies -668.533775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2875 1.1129 0.2813 1.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3737 -80.3512 -79.8066 2.6097 -0.8647 4.5884

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