GENERAL INFO

Title: 000226109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO
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: -365.864768692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4676 -0.7210 1.0126 1.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2471 -49.4942 -54.3493 1.1395 1.8841 1.0411

JOB |

Energies

Energy Value Units
SCF Done: -365.864797147 Eh
Zero-point correction 0.182034 Eh
Thermal correction to Energy 0.192287 Eh
Thermal correction to Enthalpy 0.193231 Eh
Thermal correction to Gibbs Free Energy 0.146703 Eh
Sum of electronic and zero-point Energies -365.682763 Eh
Sum of electronic and thermal Energies -365.672511 Eh
Sum of electronic and thermal Enthalpies -365.671566 Eh
Sum of electronic and thermal Free Energies -365.718094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2920 1.2944 0.0540 1.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1127 -53.3266 -50.6396 1.9050 -1.4074 1.8346

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