GENERAL INFO

Title: 000045714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31651
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: -365.927504106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9043 -0.6282 -0.0061 4.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1203 -46.6504 -50.2472 -1.8160 -0.0254 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -365.927487720 Eh
Zero-point correction 0.182695 Eh
Thermal correction to Energy 0.192009 Eh
Thermal correction to Enthalpy 0.192953 Eh
Thermal correction to Gibbs Free Energy 0.149596 Eh
Sum of electronic and zero-point Energies -365.744792 Eh
Sum of electronic and thermal Energies -365.735479 Eh
Sum of electronic and thermal Enthalpies -365.734535 Eh
Sum of electronic and thermal Free Energies -365.777891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8398 1.0128 0.0011 4.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4445 -47.1028 -50.2472 3.3153 0.0112 0.0004

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