GENERAL INFO

Title: 000213076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO3
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: -673.237056089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3964 -0.2093 1.1587 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4481 -98.1903 -86.3835 7.4638 6.1179 -3.5804

JOB |

Energies

Energy Value Units
SCF Done: -673.237089619 Eh
Zero-point correction 0.304555 Eh
Thermal correction to Energy 0.322207 Eh
Thermal correction to Enthalpy 0.323151 Eh
Thermal correction to Gibbs Free Energy 0.257456 Eh
Sum of electronic and zero-point Energies -672.932534 Eh
Sum of electronic and thermal Energies -672.914883 Eh
Sum of electronic and thermal Enthalpies -672.913939 Eh
Sum of electronic and thermal Free Energies -672.979633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4523 -0.0116 -1.0554 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2324 -97.9365 -86.3661 -8.9893 -5.1069 -2.5978

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