GENERAL INFO

Title: 000013544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9955
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: -362.492397827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5408 1.6308 0.8009 3.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8256 -41.8999 -43.4420 -2.1403 -0.6298 0.1061

JOB |

Energies

Energy Value Units
SCF Done: -362.492388571 Eh
Zero-point correction 0.129315 Eh
Thermal correction to Energy 0.138232 Eh
Thermal correction to Enthalpy 0.139176 Eh
Thermal correction to Gibbs Free Energy 0.095095 Eh
Sum of electronic and zero-point Energies -362.363074 Eh
Sum of electronic and thermal Energies -362.354156 Eh
Sum of electronic and thermal Enthalpies -362.353212 Eh
Sum of electronic and thermal Free Energies -362.397293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8645 0.7197 1.0162 3.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2294 -40.8305 -43.4882 -0.6527 -0.8640 0.4941

Report data Creative Commons License
This HTML file Creative Commons License