GENERAL INFO

Title: 000068424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -287.450786222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0909 -2.1691 -3.3461 3.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7933 -37.8955 -38.7312 2.9694 4.6524 0.0714

JOB |

Energies

Energy Value Units
SCF Done: -287.450791795 Eh
Zero-point correction 0.128569 Eh
Thermal correction to Energy 0.136046 Eh
Thermal correction to Enthalpy 0.136990 Eh
Thermal correction to Gibbs Free Energy 0.096773 Eh
Sum of electronic and zero-point Energies -287.322223 Eh
Sum of electronic and thermal Energies -287.314746 Eh
Sum of electronic and thermal Enthalpies -287.313802 Eh
Sum of electronic and thermal Free Energies -287.354019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1531 0.5240 -3.9511 3.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.1237 -38.2313 -39.2595 0.7038 -5.3027 0.1570

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