GENERAL INFO

Title: 000295983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186595
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: -593.514078487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6926 -0.6243 0.5407 1.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9844 -68.2152 -75.8868 1.6803 2.3910 -0.5600

JOB |

Energies

Energy Value Units
SCF Done: -593.514071471 Eh
Zero-point correction 0.224013 Eh
Thermal correction to Energy 0.238835 Eh
Thermal correction to Enthalpy 0.239779 Eh
Thermal correction to Gibbs Free Energy 0.180241 Eh
Sum of electronic and zero-point Energies -593.290059 Eh
Sum of electronic and thermal Energies -593.275237 Eh
Sum of electronic and thermal Enthalpies -593.274292 Eh
Sum of electronic and thermal Free Energies -593.333830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6879 0.2792 0.7876 1.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7608 -70.0252 -74.4557 1.8173 -1.0755 3.2456

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