GENERAL INFO

Title: 000270222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO5
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: -783.035192588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8035 -0.3486 1.1725 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3585 -87.7366 -96.1194 -1.0369 -0.3044 -6.2664

JOB |

Energies

Energy Value Units
SCF Done: -783.035164687 Eh
Zero-point correction 0.261945 Eh
Thermal correction to Energy 0.279477 Eh
Thermal correction to Enthalpy 0.280421 Eh
Thermal correction to Gibbs Free Energy 0.216184 Eh
Sum of electronic and zero-point Energies -782.773219 Eh
Sum of electronic and thermal Energies -782.755688 Eh
Sum of electronic and thermal Enthalpies -782.754743 Eh
Sum of electronic and thermal Free Energies -782.818981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6886 -0.3133 1.2528 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6922 -89.7233 -94.1950 2.0827 0.5299 -7.2888

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