GENERAL INFO

Title: 000045414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -366.232746088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8313 0.7686 1.3755 3.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.5698 -38.5626 -43.8338 -2.7611 5.2488 -0.8920

JOB |

Energies

Energy Value Units
SCF Done: -366.232728552 Eh
Zero-point correction 0.197805 Eh
Thermal correction to Energy 0.207554 Eh
Thermal correction to Enthalpy 0.208498 Eh
Thermal correction to Gibbs Free Energy 0.162938 Eh
Sum of electronic and zero-point Energies -366.034923 Eh
Sum of electronic and thermal Energies -366.025174 Eh
Sum of electronic and thermal Enthalpies -366.024230 Eh
Sum of electronic and thermal Free Energies -366.069791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8696 -0.7624 1.6801 3.4115

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.3571 -37.7226 -43.6493 -3.7708 -4.8549 1.0572

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