GENERAL INFO

Title: 000089728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109301
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: -363.725717381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5169 0.8307 -0.8447 1.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3172 -37.6971 -48.3853 3.8900 -1.4814 -1.7472

JOB |

Energies

Energy Value Units
SCF Done: -363.725695938 Eh
Zero-point correction 0.154352 Eh
Thermal correction to Energy 0.163763 Eh
Thermal correction to Enthalpy 0.164707 Eh
Thermal correction to Gibbs Free Energy 0.120586 Eh
Sum of electronic and zero-point Energies -363.571344 Eh
Sum of electronic and thermal Energies -363.561933 Eh
Sum of electronic and thermal Enthalpies -363.560989 Eh
Sum of electronic and thermal Free Energies -363.605110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0769 0.8243 0.9929 1.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0447 -42.2792 -47.0541 -1.3694 -4.2215 1.7949

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