GENERAL INFO

Title: 000020340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -685.727840993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6166 1.0601 -1.5990 2.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7622 -90.9301 -84.7332 0.5943 5.7742 -2.2880

JOB |

Energies

Energy Value Units
SCF Done: -685.727843320 Eh
Zero-point correction 0.225740 Eh
Thermal correction to Energy 0.239132 Eh
Thermal correction to Enthalpy 0.240076 Eh
Thermal correction to Gibbs Free Energy 0.186752 Eh
Sum of electronic and zero-point Energies -685.502103 Eh
Sum of electronic and thermal Energies -685.488712 Eh
Sum of electronic and thermal Enthalpies -685.487768 Eh
Sum of electronic and thermal Free Energies -685.541091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5841 -1.1183 1.5714 2.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6617 -90.9692 -85.0240 -0.3462 -5.5972 -2.5765

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