GENERAL INFO

Title: 000228090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO4
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: -707.856041868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7065 2.2737 -2.7011 4.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1817 -77.8036 -91.4421 2.5030 4.6756 -0.2328

JOB |

Energies

Energy Value Units
SCF Done: -707.855973334 Eh
Zero-point correction 0.255504 Eh
Thermal correction to Energy 0.271764 Eh
Thermal correction to Enthalpy 0.272709 Eh
Thermal correction to Gibbs Free Energy 0.210842 Eh
Sum of electronic and zero-point Energies -707.600470 Eh
Sum of electronic and thermal Energies -707.584209 Eh
Sum of electronic and thermal Enthalpies -707.583265 Eh
Sum of electronic and thermal Free Energies -707.645132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9666 -1.8302 2.7641 4.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4548 -77.3460 -91.7440 -0.4976 -4.5452 0.1906

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