GENERAL INFO

Title: 000046434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -405.202442438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0517 0.0433 3.6885 3.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3705 -55.4264 -55.2980 0.8369 -5.9079 -5.9538

JOB |

Energies

Energy Value Units
SCF Done: -405.202438751 Eh
Zero-point correction 0.211919 Eh
Thermal correction to Energy 0.223510 Eh
Thermal correction to Enthalpy 0.224454 Eh
Thermal correction to Gibbs Free Energy 0.174556 Eh
Sum of electronic and zero-point Energies -404.990519 Eh
Sum of electronic and thermal Energies -404.978929 Eh
Sum of electronic and thermal Enthalpies -404.977985 Eh
Sum of electronic and thermal Free Energies -405.027883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8272 -0.2455 -3.7377 3.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6804 -54.6133 -57.0444 -1.6916 -6.2046 5.6760

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