GENERAL INFO

Title: 000014232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -210.046357905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4926 0.3488 -0.0707 0.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3141 -27.7008 -24.3206 0.2292 -1.7461 2.0727

JOB |

Energies

Energy Value Units
SCF Done: -210.046358762 Eh
Zero-point correction 0.093461 Eh
Thermal correction to Energy 0.099211 Eh
Thermal correction to Enthalpy 0.100155 Eh
Thermal correction to Gibbs Free Energy 0.064982 Eh
Sum of electronic and zero-point Energies -209.952898 Eh
Sum of electronic and thermal Energies -209.947148 Eh
Sum of electronic and thermal Enthalpies -209.946204 Eh
Sum of electronic and thermal Free Energies -209.981376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4944 0.1448 -0.3225 0.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2692 -23.6015 -28.4305 -1.1521 -1.1767 1.0242

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