GENERAL INFO

Title: 000293672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190361
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: -596.867081292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9865 0.8227 1.1578 4.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9791 -79.0497 -79.4845 -1.0904 -5.6030 -2.9051

JOB |

Energies

Energy Value Units
SCF Done: -596.867111052 Eh
Zero-point correction 0.277038 Eh
Thermal correction to Energy 0.292408 Eh
Thermal correction to Enthalpy 0.293352 Eh
Thermal correction to Gibbs Free Energy 0.234487 Eh
Sum of electronic and zero-point Energies -596.590073 Eh
Sum of electronic and thermal Energies -596.574703 Eh
Sum of electronic and thermal Enthalpies -596.573759 Eh
Sum of electronic and thermal Free Energies -596.632624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0140 -0.1232 1.3337 4.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0489 -79.8104 -79.2362 0.2587 6.4908 1.4066

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