GENERAL INFO

Title: 000078763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1 O 1
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: -249.315299896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8911 -0.1152 0.2474 0.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4872 -30.1096 -33.3839 1.1530 3.4831 1.2290

JOB |

Energies

Energy Value Units
SCF Done: -249.315309129 Eh
Zero-point correction 0.121626 Eh
Thermal correction to Energy 0.128440 Eh
Thermal correction to Enthalpy 0.129385 Eh
Thermal correction to Gibbs Free Energy 0.091970 Eh
Sum of electronic and zero-point Energies -249.193683 Eh
Sum of electronic and thermal Energies -249.186869 Eh
Sum of electronic and thermal Enthalpies -249.185924 Eh
Sum of electronic and thermal Free Energies -249.223339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8869 -0.0992 0.2683 0.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3182 -30.0742 -33.5872 1.2818 3.4243 1.0799

Report data Creative Commons License
This HTML file Creative Commons License