GENERAL INFO

Title: 000083059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52040
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: -362.595233156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0101 -4.7219 -0.3995 4.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8136 -41.1716 -43.2357 -3.0530 -0.1533 -0.2288

JOB |

Energies

Energy Value Units
SCF Done: -362.595228225 Eh
Zero-point correction 0.131733 Eh
Thermal correction to Energy 0.140184 Eh
Thermal correction to Enthalpy 0.141128 Eh
Thermal correction to Gibbs Free Energy 0.099015 Eh
Sum of electronic and zero-point Energies -362.463496 Eh
Sum of electronic and thermal Energies -362.455045 Eh
Sum of electronic and thermal Enthalpies -362.454100 Eh
Sum of electronic and thermal Free Energies -362.496213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1040 -4.7178 0.0152 4.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5249 -41.8181 -43.1826 3.4044 0.0118 0.0162

Report data Creative Commons License
This HTML file Creative Commons License