GENERAL INFO

Title: 000296309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO3
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: -594.698662858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8033 0.2261 0.1875 0.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6892 -71.7106 -80.3715 3.5625 -5.3405 -1.0511

JOB |

Energies

Energy Value Units
SCF Done: -594.698654354 Eh
Zero-point correction 0.247741 Eh
Thermal correction to Energy 0.262765 Eh
Thermal correction to Enthalpy 0.263709 Eh
Thermal correction to Gibbs Free Energy 0.203361 Eh
Sum of electronic and zero-point Energies -594.450913 Eh
Sum of electronic and thermal Energies -594.435889 Eh
Sum of electronic and thermal Enthalpies -594.434945 Eh
Sum of electronic and thermal Free Energies -594.495294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8074 0.0733 -0.2730 0.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1527 -72.4090 -79.2419 -6.2322 -2.9099 -3.0865

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