GENERAL INFO

Title: 000253816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158042
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: -596.886846007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0335 -0.9226 1.5384 2.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0023 -76.1187 -83.5374 -2.9385 -3.1740 0.4652

JOB |

Energies

Energy Value Units
SCF Done: -596.886913016 Eh
Zero-point correction 0.278669 Eh
Thermal correction to Energy 0.293603 Eh
Thermal correction to Enthalpy 0.294547 Eh
Thermal correction to Gibbs Free Energy 0.237163 Eh
Sum of electronic and zero-point Energies -596.608244 Eh
Sum of electronic and thermal Energies -596.593310 Eh
Sum of electronic and thermal Enthalpies -596.592366 Eh
Sum of electronic and thermal Free Energies -596.649750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0438 0.6585 1.6623 2.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0834 -76.2050 -83.5680 -3.4789 2.5290 0.6956

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