GENERAL INFO

Title: 000264803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167116
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: -707.938193020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2190 0.4609 -1.0706 1.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0723 -95.3843 -82.6756 14.0787 3.1951 0.1964

JOB |

Energies

Energy Value Units
SCF Done: -707.938145197 Eh
Zero-point correction 0.257589 Eh
Thermal correction to Energy 0.274580 Eh
Thermal correction to Enthalpy 0.275524 Eh
Thermal correction to Gibbs Free Energy 0.206977 Eh
Sum of electronic and zero-point Energies -707.680557 Eh
Sum of electronic and thermal Energies -707.663566 Eh
Sum of electronic and thermal Enthalpies -707.662621 Eh
Sum of electronic and thermal Free Energies -707.731168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2232 -0.3647 1.1063 1.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9330 -95.3939 -82.7343 -14.2217 -1.9567 1.2989

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