GENERAL INFO

Title: 000008018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5631
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: -249.335823976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4746 -0.7889 -0.6609 1.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.7444 -33.8546 -31.3334 -4.1501 2.1125 1.8708

JOB |

Energies

Energy Value Units
SCF Done: -249.335819155 Eh
Zero-point correction 0.122470 Eh
Thermal correction to Energy 0.129607 Eh
Thermal correction to Enthalpy 0.130551 Eh
Thermal correction to Gibbs Free Energy 0.091963 Eh
Sum of electronic and zero-point Energies -249.213349 Eh
Sum of electronic and thermal Energies -249.206212 Eh
Sum of electronic and thermal Enthalpies -249.205268 Eh
Sum of electronic and thermal Free Energies -249.243856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 -0.8464 -0.5835 1.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4521 -33.7424 -31.8314 -3.7468 2.1487 2.1491

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