GENERAL INFO

Title: 000213097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O4
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: -684.756572629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9932 -1.2852 -0.9025 1.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1602 -69.5397 -72.6159 -0.3916 20.5313 -2.0993

JOB |

Energies

Energy Value Units
SCF Done: -684.756586237 Eh
Zero-point correction 0.220411 Eh
Thermal correction to Energy 0.235503 Eh
Thermal correction to Enthalpy 0.236447 Eh
Thermal correction to Gibbs Free Energy 0.175831 Eh
Sum of electronic and zero-point Energies -684.536175 Eh
Sum of electronic and thermal Energies -684.521083 Eh
Sum of electronic and thermal Enthalpies -684.520139 Eh
Sum of electronic and thermal Free Energies -684.580756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1520 -0.9912 -1.0694 1.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9538 -68.0775 -76.8337 -4.2712 20.3821 -1.8279

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