GENERAL INFO

Title: 000066307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39522
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: -365.912987933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7512 0.0971 1.1122 1.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2248 -45.5688 -49.8836 -1.3804 -1.0334 -1.9258

JOB |

Energies

Energy Value Units
SCF Done: -365.912936238 Eh
Zero-point correction 0.186336 Eh
Thermal correction to Energy 0.195246 Eh
Thermal correction to Enthalpy 0.196191 Eh
Thermal correction to Gibbs Free Energy 0.152901 Eh
Sum of electronic and zero-point Energies -365.726600 Eh
Sum of electronic and thermal Energies -365.717690 Eh
Sum of electronic and thermal Enthalpies -365.716746 Eh
Sum of electronic and thermal Free Energies -365.760035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7388 -0.1469 -1.1152 1.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1137 -45.8699 -49.6437 1.7401 0.8314 -2.1457

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