GENERAL INFO

Title: 000027970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18167
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: -210.054514932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.8369 -0.4298 0.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8660 -23.2471 -26.9037 -0.0002 -0.0011 3.4679

JOB |

Energies

Energy Value Units
SCF Done: -210.054518352 Eh
Zero-point correction 0.093016 Eh
Thermal correction to Energy 0.098547 Eh
Thermal correction to Enthalpy 0.099492 Eh
Thermal correction to Gibbs Free Energy 0.065565 Eh
Sum of electronic and zero-point Energies -209.961503 Eh
Sum of electronic and thermal Energies -209.955971 Eh
Sum of electronic and thermal Enthalpies -209.955027 Eh
Sum of electronic and thermal Free Energies -209.988954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7979 -0.4986 0.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8660 -22.7105 -27.4357 0.0000 0.0000 -3.1014

Report data Creative Commons License
This HTML file Creative Commons License