GENERAL INFO

Title: 000133915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68085
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: -365.901137392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3385 0.5702 1.0077 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3679 -48.8835 -51.6559 -3.1069 -1.7843 2.8835

JOB |

Energies

Energy Value Units
SCF Done: -365.901133422 Eh
Zero-point correction 0.182630 Eh
Thermal correction to Energy 0.193010 Eh
Thermal correction to Enthalpy 0.193954 Eh
Thermal correction to Gibbs Free Energy 0.147152 Eh
Sum of electronic and zero-point Energies -365.718503 Eh
Sum of electronic and thermal Energies -365.708124 Eh
Sum of electronic and thermal Enthalpies -365.707180 Eh
Sum of electronic and thermal Free Energies -365.753982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3636 -0.6109 0.8938 3.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6537 -49.5582 -50.9878 -3.5582 1.2334 -3.0490

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