GENERAL INFO

Title: 000098103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 O 2
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: -441.077183065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3825 0.7591 0.5827 1.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2526 -62.1065 -53.7563 -0.8480 3.5458 3.8887

JOB |

Energies

Energy Value Units
SCF Done: -441.077158320 Eh
Zero-point correction 0.187476 Eh
Thermal correction to Energy 0.199049 Eh
Thermal correction to Enthalpy 0.199993 Eh
Thermal correction to Gibbs Free Energy 0.148001 Eh
Sum of electronic and zero-point Energies -440.889683 Eh
Sum of electronic and thermal Energies -440.878110 Eh
Sum of electronic and thermal Enthalpies -440.877165 Eh
Sum of electronic and thermal Free Energies -440.929157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3959 -0.8618 -0.4038 1.0308

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2479 -60.0383 -55.7880 -0.2486 -3.5183 5.3963

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