GENERAL INFO

Title: 000096897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63899
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: -685.735452443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1600 0.1557 0.9734 1.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5619 -93.2217 -82.3766 -0.4341 -2.7697 1.7667

JOB |

Energies

Energy Value Units
SCF Done: -685.735450618 Eh
Zero-point correction 0.227710 Eh
Thermal correction to Energy 0.242173 Eh
Thermal correction to Enthalpy 0.243117 Eh
Thermal correction to Gibbs Free Energy 0.185326 Eh
Sum of electronic and zero-point Energies -685.507740 Eh
Sum of electronic and thermal Energies -685.493277 Eh
Sum of electronic and thermal Enthalpies -685.492333 Eh
Sum of electronic and thermal Free Energies -685.550124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1727 0.1615 0.9570 1.5222

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6222 -93.1538 -82.5671 -0.4965 -2.7977 1.9523

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