GENERAL INFO

Title: 000095405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 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: -367.113947356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7295 1.5365 0.1325 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7999 -53.1741 -50.0496 -4.1628 3.5018 0.0825

JOB |

Energies

Energy Value Units
SCF Done: -367.113965222 Eh
Zero-point correction 0.205277 Eh
Thermal correction to Energy 0.215960 Eh
Thermal correction to Enthalpy 0.216905 Eh
Thermal correction to Gibbs Free Energy 0.170591 Eh
Sum of electronic and zero-point Energies -366.908688 Eh
Sum of electronic and thermal Energies -366.898005 Eh
Sum of electronic and thermal Enthalpies -366.897061 Eh
Sum of electronic and thermal Free Energies -366.943375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7521 -1.4597 0.3507 3.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9094 -52.9957 -50.2838 -4.8172 -2.5492 0.4463

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