GENERAL INFO

Title: 000235136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137705
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: -684.612950528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8666 3.8939 1.2512 6.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2196 -82.0116 -76.4331 6.8215 2.6344 -0.7498

JOB |

Energies

Energy Value Units
SCF Done: -684.612929953 Eh
Zero-point correction 0.215468 Eh
Thermal correction to Energy 0.230823 Eh
Thermal correction to Enthalpy 0.231768 Eh
Thermal correction to Gibbs Free Energy 0.172044 Eh
Sum of electronic and zero-point Energies -684.397462 Eh
Sum of electronic and thermal Energies -684.382106 Eh
Sum of electronic and thermal Enthalpies -684.381162 Eh
Sum of electronic and thermal Free Energies -684.440886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6367 4.3486 0.0870 6.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1628 -83.5927 -75.9364 7.3384 1.1019 1.0628

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