GENERAL INFO

Title: 000031254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20291
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: -208.929518996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4451 -2.6876 0.0000 4.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4712 -21.6202 -25.0481 -2.5966 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -208.929517623 Eh
Zero-point correction 0.072725 Eh
Thermal correction to Energy 0.077515 Eh
Thermal correction to Enthalpy 0.078459 Eh
Thermal correction to Gibbs Free Energy 0.045648 Eh
Sum of electronic and zero-point Energies -208.856792 Eh
Sum of electronic and thermal Energies -208.852003 Eh
Sum of electronic and thermal Enthalpies -208.851059 Eh
Sum of electronic and thermal Free Energies -208.883870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3245 2.8354 0.0000 4.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9064 -21.8917 -25.0481 -3.0622 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License