GENERAL INFO

Title: 000013578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -363.723483334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0806 -0.7403 -2.1103 3.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6968 -43.9145 -41.5951 4.5326 3.5210 3.2695

JOB |

Energies

Energy Value Units
SCF Done: -363.723473958 Eh
Zero-point correction 0.154690 Eh
Thermal correction to Energy 0.164329 Eh
Thermal correction to Enthalpy 0.165273 Eh
Thermal correction to Gibbs Free Energy 0.119629 Eh
Sum of electronic and zero-point Energies -363.568784 Eh
Sum of electronic and thermal Energies -363.559145 Eh
Sum of electronic and thermal Enthalpies -363.558201 Eh
Sum of electronic and thermal Free Energies -363.603845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1040 -0.9053 2.0210 3.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7758 -43.4626 -42.2128 -4.7886 3.2628 -3.3817

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