GENERAL INFO

Title: 000104406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83094
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: -631.593558735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8704 4.7866 -0.7341 5.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2444 -83.4819 -82.3598 -7.0886 -3.2737 0.2649

JOB |

Energies

Energy Value Units
SCF Done: -631.593600230 Eh
Zero-point correction 0.233924 Eh
Thermal correction to Energy 0.247669 Eh
Thermal correction to Enthalpy 0.248614 Eh
Thermal correction to Gibbs Free Energy 0.191332 Eh
Sum of electronic and zero-point Energies -631.359676 Eh
Sum of electronic and thermal Energies -631.345931 Eh
Sum of electronic and thermal Enthalpies -631.344987 Eh
Sum of electronic and thermal Free Energies -631.402269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6258 4.8903 0.6248 5.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4667 -85.1235 -82.4030 5.9930 -3.2207 0.0101

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