GENERAL INFO

Title: 000231800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.415969717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4311 1.4853 1.4959 2.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8299 -70.3671 -66.0827 -4.8489 -0.3399 -2.2363

JOB |

Energies

Energy Value Units
SCF Done: -518.415961325 Eh
Zero-point correction 0.225927 Eh
Thermal correction to Energy 0.237215 Eh
Thermal correction to Enthalpy 0.238159 Eh
Thermal correction to Gibbs Free Energy 0.187606 Eh
Sum of electronic and zero-point Energies -518.190034 Eh
Sum of electronic and thermal Energies -518.178747 Eh
Sum of electronic and thermal Enthalpies -518.177802 Eh
Sum of electronic and thermal Free Energies -518.228355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4315 1.5348 1.4447 2.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8672 -70.5291 -65.9429 -4.8830 -0.1851 -2.1111

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