GENERAL INFO

Title: 000247004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO4
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: -747.079854408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8117 5.1938 -0.0044 5.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0819 -94.7961 -95.4717 -5.0219 -0.8451 -0.8343

JOB |

Energies

Energy Value Units
SCF Done: -747.079844268 Eh
Zero-point correction 0.285422 Eh
Thermal correction to Energy 0.302285 Eh
Thermal correction to Enthalpy 0.303230 Eh
Thermal correction to Gibbs Free Energy 0.241031 Eh
Sum of electronic and zero-point Energies -746.794422 Eh
Sum of electronic and thermal Energies -746.777559 Eh
Sum of electronic and thermal Enthalpies -746.776615 Eh
Sum of electronic and thermal Free Energies -746.838814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8672 5.1731 -0.0951 5.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9195 -94.8973 -95.5521 4.8907 -0.6830 1.0294

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