GENERAL INFO

Title: 000224398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.888307965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4271 0.0050 -0.7853 0.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2883 -77.7949 -79.7788 1.2248 5.2073 -2.4938

JOB |

Energies

Energy Value Units
SCF Done: -596.888232134 Eh
Zero-point correction 0.280287 Eh
Thermal correction to Energy 0.293732 Eh
Thermal correction to Enthalpy 0.294676 Eh
Thermal correction to Gibbs Free Energy 0.239910 Eh
Sum of electronic and zero-point Energies -596.607945 Eh
Sum of electronic and thermal Energies -596.594500 Eh
Sum of electronic and thermal Enthalpies -596.593556 Eh
Sum of electronic and thermal Free Energies -596.648322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4325 -0.2316 0.7474 0.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3330 -76.5555 -81.0143 0.2883 -5.3213 -1.5512

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