GENERAL INFO

Title: 000037511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25445
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: -327.839629538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2859 1.1811 -0.0825 1.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4543 -47.3641 -45.8962 4.3360 -1.1343 2.8282

JOB |

Energies

Energy Value Units
SCF Done: -327.839601815 Eh
Zero-point correction 0.177031 Eh
Thermal correction to Energy 0.186543 Eh
Thermal correction to Enthalpy 0.187488 Eh
Thermal correction to Gibbs Free Energy 0.142927 Eh
Sum of electronic and zero-point Energies -327.662570 Eh
Sum of electronic and thermal Energies -327.653058 Eh
Sum of electronic and thermal Enthalpies -327.652114 Eh
Sum of electronic and thermal Free Energies -327.696675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 0.0160 1.1827 1.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4323 -45.5867 -47.7603 0.5581 4.3225 -2.8345

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