GENERAL INFO

Title: 000138506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 4
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: -743.621999898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 5.2795 0.1546 5.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4944 -87.9501 -87.9034 -2.8930 -0.2433 -0.2248

JOB |

Energies

Energy Value Units
SCF Done: -743.622000940 Eh
Zero-point correction 0.218055 Eh
Thermal correction to Energy 0.234832 Eh
Thermal correction to Enthalpy 0.235776 Eh
Thermal correction to Gibbs Free Energy 0.172858 Eh
Sum of electronic and zero-point Energies -743.403946 Eh
Sum of electronic and thermal Energies -743.387169 Eh
Sum of electronic and thermal Enthalpies -743.386225 Eh
Sum of electronic and thermal Free Energies -743.449143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0159 5.2818 -0.0047 5.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4507 -88.1194 -87.8918 2.7773 0.0131 0.0170

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