GENERAL INFO

Title: 000290254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO2
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: -599.230166664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1080 -0.4522 0.6848 1.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4621 -81.1737 -88.0235 0.1688 -0.4335 -2.5774

JOB |

Energies

Energy Value Units
SCF Done: -599.230178369 Eh
Zero-point correction 0.320320 Eh
Thermal correction to Energy 0.338025 Eh
Thermal correction to Enthalpy 0.338969 Eh
Thermal correction to Gibbs Free Energy 0.274312 Eh
Sum of electronic and zero-point Energies -598.909858 Eh
Sum of electronic and thermal Energies -598.892154 Eh
Sum of electronic and thermal Enthalpies -598.891210 Eh
Sum of electronic and thermal Free Energies -598.955866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6039 0.8696 -0.8826 1.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4096 -80.1430 -84.8152 3.9496 2.9867 -3.0673

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