GENERAL INFO

Title: 000293637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190400
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: -706.666328159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9145 -0.7545 0.3046 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1818 -88.9041 -79.8595 -5.3700 -0.2441 8.1514

JOB |

Energies

Energy Value Units
SCF Done: -706.666273091 Eh
Zero-point correction 0.236948 Eh
Thermal correction to Energy 0.251290 Eh
Thermal correction to Enthalpy 0.252235 Eh
Thermal correction to Gibbs Free Energy 0.195251 Eh
Sum of electronic and zero-point Energies -706.429325 Eh
Sum of electronic and thermal Energies -706.414983 Eh
Sum of electronic and thermal Enthalpies -706.414038 Eh
Sum of electronic and thermal Free Energies -706.471022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9213 0.6953 0.3507 3.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3687 -87.0047 -81.7158 -5.4868 -0.3657 -8.8945

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