GENERAL INFO

Title: 000237697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4
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: -838.066335485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0008 0.4458 2.3982 5.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6481 -108.2433 -94.6663 -3.5215 -5.9317 1.6644

JOB |

Energies

Energy Value Units
SCF Done: -838.066368151 Eh
Zero-point correction 0.263862 Eh
Thermal correction to Energy 0.281958 Eh
Thermal correction to Enthalpy 0.282902 Eh
Thermal correction to Gibbs Free Energy 0.216081 Eh
Sum of electronic and zero-point Energies -837.802507 Eh
Sum of electronic and thermal Energies -837.784410 Eh
Sum of electronic and thermal Enthalpies -837.783466 Eh
Sum of electronic and thermal Free Energies -837.850287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0270 0.9130 -2.2029 5.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4746 -107.3731 -95.7728 4.4738 -5.2567 -3.6551

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