GENERAL INFO

Title: 000080283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 2
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: -362.580724218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1930 0.7111 0.7084 1.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1321 -40.5822 -43.0110 -2.1854 -3.4826 -2.1166

JOB |

Energies

Energy Value Units
SCF Done: -362.580734043 Eh
Zero-point correction 0.132333 Eh
Thermal correction to Energy 0.140924 Eh
Thermal correction to Enthalpy 0.141868 Eh
Thermal correction to Gibbs Free Energy 0.098876 Eh
Sum of electronic and zero-point Energies -362.448401 Eh
Sum of electronic and thermal Energies -362.439810 Eh
Sum of electronic and thermal Enthalpies -362.438866 Eh
Sum of electronic and thermal Free Energies -362.481858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2296 -0.7713 -0.6303 1.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8983 -41.4469 -42.3580 2.7936 3.0816 -2.4634

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