GENERAL INFO

Title: 000257363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161914
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: -684.542885237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 -4.4705 -0.0006 4.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7162 -80.9476 -75.1287 0.0458 -0.3898 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -684.542688725 Eh
Zero-point correction 0.217558 Eh
Thermal correction to Energy 0.231968 Eh
Thermal correction to Enthalpy 0.232912 Eh
Thermal correction to Gibbs Free Energy 0.175592 Eh
Sum of electronic and zero-point Energies -684.325130 Eh
Sum of electronic and thermal Energies -684.310720 Eh
Sum of electronic and thermal Enthalpies -684.309776 Eh
Sum of electronic and thermal Free Energies -684.367096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 4.4708 0.0005 4.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6420 -82.1239 -75.2063 -0.0011 1.4153 -0.0013

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