GENERAL INFO

Title: 000085865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53948
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: -327.833259463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7935 -0.5223 -1.7827 2.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6121 -43.2765 -44.6490 -1.3095 -2.8801 1.6933

JOB |

Energies

Energy Value Units
SCF Done: -327.833294521 Eh
Zero-point correction 0.177719 Eh
Thermal correction to Energy 0.186942 Eh
Thermal correction to Enthalpy 0.187887 Eh
Thermal correction to Gibbs Free Energy 0.144449 Eh
Sum of electronic and zero-point Energies -327.655576 Eh
Sum of electronic and thermal Energies -327.646352 Eh
Sum of electronic and thermal Enthalpies -327.645408 Eh
Sum of electronic and thermal Free Energies -327.688845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8657 -0.5787 1.6889 2.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8544 -43.0431 -44.7512 1.2528 -2.6183 -1.6819

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