GENERAL INFO

Title: 000226837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO2
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: -442.223952486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8697 3.9122 1.1078 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0066 -65.3803 -54.9910 -3.7437 6.0739 1.6312

JOB |

Energies

Energy Value Units
SCF Done: -442.223913797 Eh
Zero-point correction 0.209708 Eh
Thermal correction to Energy 0.221202 Eh
Thermal correction to Enthalpy 0.222146 Eh
Thermal correction to Gibbs Free Energy 0.173629 Eh
Sum of electronic and zero-point Energies -442.014206 Eh
Sum of electronic and thermal Energies -442.002712 Eh
Sum of electronic and thermal Enthalpies -442.001768 Eh
Sum of electronic and thermal Free Energies -442.050284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1672 -3.8502 1.0507 4.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5560 -66.0350 -54.9531 -3.0359 -5.9466 -2.2499

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