GENERAL INFO

Title: 000170329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -876.556267115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7098 0.1639 1.9703 4.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9782 -78.7114 -102.4856 6.3137 -8.7785 3.4555

JOB |

Energies

Energy Value Units
SCF Done: -876.556350564 Eh
Zero-point correction 0.284371 Eh
Thermal correction to Energy 0.302014 Eh
Thermal correction to Enthalpy 0.302958 Eh
Thermal correction to Gibbs Free Energy 0.237806 Eh
Sum of electronic and zero-point Energies -876.271979 Eh
Sum of electronic and thermal Energies -876.254337 Eh
Sum of electronic and thermal Enthalpies -876.253392 Eh
Sum of electronic and thermal Free Energies -876.318545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2450 0.0157 -1.8752 3.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4017 -77.7361 -102.7896 -6.5496 -9.2565 -2.0416

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