GENERAL INFO

Title: 000280921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176240
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: -706.731721248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4483 0.2911 2.9762 3.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9876 -79.5762 -86.2747 2.6549 -4.3796 5.2759

JOB |

Energies

Energy Value Units
SCF Done: -706.731689739 Eh
Zero-point correction 0.234134 Eh
Thermal correction to Energy 0.250398 Eh
Thermal correction to Enthalpy 0.251342 Eh
Thermal correction to Gibbs Free Energy 0.187866 Eh
Sum of electronic and zero-point Energies -706.497556 Eh
Sum of electronic and thermal Energies -706.481292 Eh
Sum of electronic and thermal Enthalpies -706.480348 Eh
Sum of electronic and thermal Free Energies -706.543824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3408 -0.7739 -2.9033 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4638 -77.7984 -87.5657 -1.9441 4.9366 4.0540

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