GENERAL INFO

Title: 000181288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 1
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: -442.005752045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9835 -3.2485 0.7303 3.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3925 -63.8166 -58.9217 10.6550 -3.5239 -1.3159

JOB |

Energies

Energy Value Units
SCF Done: -442.005773333 Eh
Zero-point correction 0.194246 Eh
Thermal correction to Energy 0.205793 Eh
Thermal correction to Enthalpy 0.206737 Eh
Thermal correction to Gibbs Free Energy 0.155977 Eh
Sum of electronic and zero-point Energies -441.811528 Eh
Sum of electronic and thermal Energies -441.799980 Eh
Sum of electronic and thermal Enthalpies -441.799036 Eh
Sum of electronic and thermal Free Energies -441.849796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3621 3.8400 -0.3777 3.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7481 -72.2601 -58.4825 -7.5796 3.0627 -1.9581

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