GENERAL INFO

Title: 000222322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO4
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: -706.602277193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5946 4.7403 2.2646 5.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0605 -86.3652 -86.6322 8.5919 2.6491 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -706.602247995 Eh
Zero-point correction 0.234670 Eh
Thermal correction to Energy 0.249624 Eh
Thermal correction to Enthalpy 0.250568 Eh
Thermal correction to Gibbs Free Energy 0.192340 Eh
Sum of electronic and zero-point Energies -706.367578 Eh
Sum of electronic and thermal Energies -706.352624 Eh
Sum of electronic and thermal Enthalpies -706.351680 Eh
Sum of electronic and thermal Free Energies -706.409908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 -4.1994 3.1178 5.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3943 -87.4155 -87.0650 7.5433 -4.1294 0.6248

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