GENERAL INFO

Title: 000229439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O4
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: -722.774083399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4259 -2.3129 1.0457 4.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4346 -87.2164 -78.9064 10.8293 -7.9508 -0.3692

JOB |

Energies

Energy Value Units
SCF Done: -722.774062220 Eh
Zero-point correction 0.223964 Eh
Thermal correction to Energy 0.239599 Eh
Thermal correction to Enthalpy 0.240544 Eh
Thermal correction to Gibbs Free Energy 0.180851 Eh
Sum of electronic and zero-point Energies -722.550098 Eh
Sum of electronic and thermal Energies -722.534463 Eh
Sum of electronic and thermal Enthalpies -722.533519 Eh
Sum of electronic and thermal Free Energies -722.593211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8877 1.7444 0.1455 4.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5230 -91.1683 -80.9212 -12.0858 3.6984 -2.7558

Report data Creative Commons License
This HTML file Creative Commons License