GENERAL INFO

Title: 000254132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157656
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: -365.935251628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1149 3.5068 -1.6246 4.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9687 -50.4241 -51.2867 9.8713 -4.6090 0.4297

JOB |

Energies

Energy Value Units
SCF Done: -365.935209665 Eh
Zero-point correction 0.184317 Eh
Thermal correction to Energy 0.194406 Eh
Thermal correction to Enthalpy 0.195351 Eh
Thermal correction to Gibbs Free Energy 0.147700 Eh
Sum of electronic and zero-point Energies -365.750892 Eh
Sum of electronic and thermal Energies -365.740803 Eh
Sum of electronic and thermal Enthalpies -365.739859 Eh
Sum of electronic and thermal Free Energies -365.787509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1447 -3.7459 0.8816 4.4056

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4059 -50.7005 -50.7857 -10.8173 2.4730 -0.0829

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