GENERAL INFO

Title: 000229443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O4
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: -762.024955114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6011 -0.4978 -2.1336 4.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1682 -90.2273 -93.2978 11.4985 9.4329 -2.3488

JOB |

Energies

Energy Value Units
SCF Done: -762.024964372 Eh
Zero-point correction 0.251728 Eh
Thermal correction to Energy 0.268892 Eh
Thermal correction to Enthalpy 0.269837 Eh
Thermal correction to Gibbs Free Energy 0.205626 Eh
Sum of electronic and zero-point Energies -761.773236 Eh
Sum of electronic and thermal Energies -761.756072 Eh
Sum of electronic and thermal Enthalpies -761.755128 Eh
Sum of electronic and thermal Free Energies -761.819338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0011 -0.0102 -1.3270 4.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3757 -99.3823 -92.9415 9.4309 2.0022 -5.6180

Report data Creative Commons License
This HTML file Creative Commons License