GENERAL INFO

Title: 000268470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O2
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: -533.230732800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1079 -0.1371 0.0219 0.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2379 -59.5049 -62.6673 12.4916 0.3208 3.2816

JOB |

Energies

Energy Value Units
SCF Done: -533.230702115 Eh
Zero-point correction 0.190557 Eh
Thermal correction to Energy 0.201366 Eh
Thermal correction to Enthalpy 0.202310 Eh
Thermal correction to Gibbs Free Energy 0.153851 Eh
Sum of electronic and zero-point Energies -533.040146 Eh
Sum of electronic and thermal Energies -533.029336 Eh
Sum of electronic and thermal Enthalpies -533.028392 Eh
Sum of electronic and thermal Free Energies -533.076851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1149 0.1322 0.0156 0.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2765 -58.5374 -62.5998 10.5289 -1.6347 -3.0403

Report data Creative Commons License
This HTML file Creative Commons License