GENERAL INFO

Title: 000143953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -365.888597994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8274 -1.0714 1.8912 2.3257

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8425 -48.4751 -51.2758 -2.9047 0.7236 -0.8169

JOB |

Energies

Energy Value Units
SCF Done: -365.888610214 Eh
Zero-point correction 0.185713 Eh
Thermal correction to Energy 0.194828 Eh
Thermal correction to Enthalpy 0.195772 Eh
Thermal correction to Gibbs Free Energy 0.150894 Eh
Sum of electronic and zero-point Energies -365.702897 Eh
Sum of electronic and thermal Energies -365.693782 Eh
Sum of electronic and thermal Enthalpies -365.692838 Eh
Sum of electronic and thermal Free Energies -365.737717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8741 -1.1067 1.8495 2.3258

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8608 -48.5066 -51.4295 -2.8416 0.4384 -0.6646

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