GENERAL INFO

Title: 000000178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -208.947722692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1238 4.0066 -0.5864 4.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3281 -24.0581 -25.2367 3.5707 -0.4817 0.1918

JOB |

Energies

Energy Value Units
SCF Done: -208.947718810 Eh
Zero-point correction 0.072675 Eh
Thermal correction to Energy 0.077617 Eh
Thermal correction to Enthalpy 0.078561 Eh
Thermal correction to Gibbs Free Energy 0.044910 Eh
Sum of electronic and zero-point Energies -208.875043 Eh
Sum of electronic and thermal Energies -208.870102 Eh
Sum of electronic and thermal Enthalpies -208.869157 Eh
Sum of electronic and thermal Free Energies -208.902809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2274 -4.1961 0.0015 4.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9492 -26.2338 -25.1601 -2.7646 0.0002 -0.0039

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