GENERAL INFO

Title: 000043529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -747.544527070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5893 3.2390 -1.4379 8.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6134 -75.6620 -83.9441 7.4680 1.4833 9.6767

JOB |

Energies

Energy Value Units
SCF Done: -747.544535876 Eh
Zero-point correction 0.298267 Eh
Thermal correction to Energy 0.316795 Eh
Thermal correction to Enthalpy 0.317740 Eh
Thermal correction to Gibbs Free Energy 0.250275 Eh
Sum of electronic and zero-point Energies -747.246269 Eh
Sum of electronic and thermal Energies -747.227741 Eh
Sum of electronic and thermal Enthalpies -747.226796 Eh
Sum of electronic and thermal Free Energies -747.294261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4921 -2.7700 1.1453 8.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0372 -78.4132 -81.8174 -6.3096 -2.5272 10.4666

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