GENERAL INFO

Title: 000090941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 3
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: -631.610113742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4480 -4.0035 0.2743 4.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7170 -75.2604 -81.7862 3.5756 1.3669 -3.3545

JOB |

Energies

Energy Value Units
SCF Done: -631.610112292 Eh
Zero-point correction 0.233183 Eh
Thermal correction to Energy 0.247193 Eh
Thermal correction to Enthalpy 0.248137 Eh
Thermal correction to Gibbs Free Energy 0.190825 Eh
Sum of electronic and zero-point Energies -631.376930 Eh
Sum of electronic and thermal Energies -631.362919 Eh
Sum of electronic and thermal Enthalpies -631.361975 Eh
Sum of electronic and thermal Free Energies -631.419287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4002 4.0283 -0.1050 4.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4528 -75.2037 -82.0617 -3.2249 -1.3637 -3.1816

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