GENERAL INFO

Title: 000083086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 1 O 2
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: -284.070020613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4480 3.6880 -0.1922 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6656 -26.3923 -28.6767 -1.7890 -2.9191 0.9115

JOB |

Energies

Energy Value Units
SCF Done: -284.069993648 Eh
Zero-point correction 0.077425 Eh
Thermal correction to Energy 0.082921 Eh
Thermal correction to Enthalpy 0.083865 Eh
Thermal correction to Gibbs Free Energy 0.048598 Eh
Sum of electronic and zero-point Energies -283.992568 Eh
Sum of electronic and thermal Energies -283.987073 Eh
Sum of electronic and thermal Enthalpies -283.986128 Eh
Sum of electronic and thermal Free Energies -284.021396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1989 3.7139 -0.0808 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3704 -26.1706 -29.8833 2.0259 -4.1394 -1.0412

Report data Creative Commons License
This HTML file Creative Commons License