GENERAL INFO

Title: 000170746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102243
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: -327.778067352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3809 1.5630 -0.3307 3.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7742 -44.3441 -42.7964 5.7565 -1.3511 0.4272

JOB |

Energies

Energy Value Units
SCF Done: -327.778020609 Eh
Zero-point correction 0.173449 Eh
Thermal correction to Energy 0.183804 Eh
Thermal correction to Enthalpy 0.184749 Eh
Thermal correction to Gibbs Free Energy 0.134277 Eh
Sum of electronic and zero-point Energies -327.604572 Eh
Sum of electronic and thermal Energies -327.594216 Eh
Sum of electronic and thermal Enthalpies -327.593272 Eh
Sum of electronic and thermal Free Energies -327.643744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3935 1.3957 0.7225 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0196 -43.9243 -43.0460 5.1246 2.6407 -0.6648

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