GENERAL INFO

Title: 000095299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -327.856644776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2574 -1.3880 0.8744 2.0669

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4760 -51.0315 -40.6090 -3.6930 -0.4035 3.1027

JOB |

Energies

Energy Value Units
SCF Done: -327.856677983 Eh
Zero-point correction 0.178447 Eh
Thermal correction to Energy 0.188071 Eh
Thermal correction to Enthalpy 0.189015 Eh
Thermal correction to Gibbs Free Energy 0.144225 Eh
Sum of electronic and zero-point Energies -327.678231 Eh
Sum of electronic and thermal Energies -327.668607 Eh
Sum of electronic and thermal Enthalpies -327.667663 Eh
Sum of electronic and thermal Free Energies -327.712453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2047 -1.2950 1.0693 2.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6573 -49.9415 -41.5372 -4.0120 0.1451 4.1852

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