GENERAL INFO

Title: 000298631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H9NO
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: -249.308791434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1152 0.7851 -0.4236 0.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7112 -29.5941 -33.3344 0.8361 -0.7603 3.2842

JOB |

Energies

Energy Value Units
SCF Done: -249.308791921 Eh
Zero-point correction 0.121048 Eh
Thermal correction to Energy 0.127856 Eh
Thermal correction to Enthalpy 0.128800 Eh
Thermal correction to Gibbs Free Energy 0.091457 Eh
Sum of electronic and zero-point Energies -249.187744 Eh
Sum of electronic and thermal Energies -249.180936 Eh
Sum of electronic and thermal Enthalpies -249.179992 Eh
Sum of electronic and thermal Free Energies -249.217335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1070 -0.7551 -0.4770 0.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6995 -29.1639 -33.7515 0.8329 0.7952 -2.9802

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