GENERAL INFO

Title: 000289449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO3
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: -593.549175837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2018 -2.2506 -3.3915 4.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3888 -75.5138 -76.9833 -0.2689 -9.8660 2.8076

JOB |

Energies

Energy Value Units
SCF Done: -593.549181805 Eh
Zero-point correction 0.225748 Eh
Thermal correction to Energy 0.240630 Eh
Thermal correction to Enthalpy 0.241574 Eh
Thermal correction to Gibbs Free Energy 0.179648 Eh
Sum of electronic and zero-point Energies -593.323434 Eh
Sum of electronic and thermal Energies -593.308552 Eh
Sum of electronic and thermal Enthalpies -593.307608 Eh
Sum of electronic and thermal Free Energies -593.369533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2025 -0.8192 -3.9869 4.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5354 -77.8056 -74.1653 3.8249 -9.3212 1.8862

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