GENERAL INFO

Title: 000294627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186097
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: -838.161763698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2109 2.6970 1.9862 6.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9365 -111.9215 -99.2747 14.4157 2.3376 -1.8873

JOB |

Energies

Energy Value Units
SCF Done: -838.161756205 Eh
Zero-point correction 0.268024 Eh
Thermal correction to Energy 0.284105 Eh
Thermal correction to Enthalpy 0.285049 Eh
Thermal correction to Gibbs Free Energy 0.225034 Eh
Sum of electronic and zero-point Energies -837.893732 Eh
Sum of electronic and thermal Energies -837.877651 Eh
Sum of electronic and thermal Enthalpies -837.876707 Eh
Sum of electronic and thermal Free Energies -837.936723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3181 4.2334 1.3429 6.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9353 -105.0233 -98.4152 13.8841 0.3357 1.2793

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