GENERAL INFO

Title: 000221972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130329
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: -706.633330074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8995 5.3106 0.6471 5.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5217 -82.7353 -87.1741 10.6980 1.5705 0.4849

JOB |

Energies

Energy Value Units
SCF Done: -706.633383298 Eh
Zero-point correction 0.237627 Eh
Thermal correction to Energy 0.251090 Eh
Thermal correction to Enthalpy 0.252034 Eh
Thermal correction to Gibbs Free Energy 0.196582 Eh
Sum of electronic and zero-point Energies -706.395756 Eh
Sum of electronic and thermal Energies -706.382293 Eh
Sum of electronic and thermal Enthalpies -706.381349 Eh
Sum of electronic and thermal Free Energies -706.436801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9049 5.3103 -0.6340 5.6772

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4656 -83.0752 -87.1335 10.7201 -0.9898 -0.6327

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