GENERAL INFO

Title: 000092864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 7
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: -933.319018780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0520 3.9723 -2.8669 4.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2189 -112.3660 -103.1814 3.6230 5.2573 10.0614

JOB |

Energies

Energy Value Units
SCF Done: -933.319003468 Eh
Zero-point correction 0.268498 Eh
Thermal correction to Energy 0.288411 Eh
Thermal correction to Enthalpy 0.289355 Eh
Thermal correction to Gibbs Free Energy 0.218934 Eh
Sum of electronic and zero-point Energies -933.050506 Eh
Sum of electronic and thermal Energies -933.030592 Eh
Sum of electronic and thermal Enthalpies -933.029648 Eh
Sum of electronic and thermal Free Energies -933.100069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1753 -3.8830 2.9823 4.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7091 -112.1807 -103.4793 -3.1865 -6.4362 10.7379

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