GENERAL INFO

Title: 000259058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO2
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: -636.155195202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7247 -2.6711 0.1424 2.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7882 -93.9999 -85.4773 0.6581 0.3205 0.6093

JOB |

Energies

Energy Value Units
SCF Done: -636.155196070 Eh
Zero-point correction 0.308573 Eh
Thermal correction to Energy 0.324513 Eh
Thermal correction to Enthalpy 0.325457 Eh
Thermal correction to Gibbs Free Energy 0.264189 Eh
Sum of electronic and zero-point Energies -635.846623 Eh
Sum of electronic and thermal Energies -635.830683 Eh
Sum of electronic and thermal Enthalpies -635.829739 Eh
Sum of electronic and thermal Free Energies -635.891007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7095 -2.6646 -0.2756 2.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7073 -94.1212 -85.5551 -0.9057 0.1540 -0.9976

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