GENERAL INFO

Title: 000269692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163438
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: -684.661482824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3407 -1.0225 -0.5998 2.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1610 -78.6487 -70.6525 0.2389 2.1871 -1.1617

JOB |

Energies

Energy Value Units
SCF Done: -684.661427355 Eh
Zero-point correction 0.219231 Eh
Thermal correction to Energy 0.234028 Eh
Thermal correction to Enthalpy 0.234973 Eh
Thermal correction to Gibbs Free Energy 0.177099 Eh
Sum of electronic and zero-point Energies -684.442196 Eh
Sum of electronic and thermal Energies -684.427399 Eh
Sum of electronic and thermal Enthalpies -684.426455 Eh
Sum of electronic and thermal Free Energies -684.484328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4249 -0.5510 0.8371 2.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2450 -77.7011 -71.7438 0.3745 2.5240 2.5858

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