GENERAL INFO

Title: 000088666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56312
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: -327.845425481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 -0.7891 0.4929 0.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1897 -46.4961 -46.2591 -1.7249 -1.7401 -2.8409

JOB |

Energies

Energy Value Units
SCF Done: -327.845428726 Eh
Zero-point correction 0.176816 Eh
Thermal correction to Energy 0.186600 Eh
Thermal correction to Enthalpy 0.187544 Eh
Thermal correction to Gibbs Free Energy 0.143018 Eh
Sum of electronic and zero-point Energies -327.668613 Eh
Sum of electronic and thermal Energies -327.658829 Eh
Sum of electronic and thermal Enthalpies -327.657885 Eh
Sum of electronic and thermal Free Energies -327.702411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1173 -0.6654 0.6491 0.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1911 -45.0260 -47.7770 -1.2469 -2.1091 -2.4485

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