GENERAL INFO

Title: 000099463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 3
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: -593.556485947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6867 2.2166 3.7915 4.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1902 -73.0280 -72.9001 5.5915 6.8978 -0.7882

JOB |

Energies

Energy Value Units
SCF Done: -593.556468835 Eh
Zero-point correction 0.225676 Eh
Thermal correction to Energy 0.239284 Eh
Thermal correction to Enthalpy 0.240229 Eh
Thermal correction to Gibbs Free Energy 0.183086 Eh
Sum of electronic and zero-point Energies -593.330793 Eh
Sum of electronic and thermal Energies -593.317184 Eh
Sum of electronic and thermal Enthalpies -593.316240 Eh
Sum of electronic and thermal Free Energies -593.373383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4727 -4.3668 0.6837 4.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5134 -75.2594 -72.1926 -9.1083 2.4720 0.2361

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