GENERAL INFO

Title: 000164700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100446
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: -210.060144385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6115 0.5408 -0.2315 0.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4141 -22.5151 -26.8656 -0.0834 -2.1619 2.8856

JOB |

Energies

Energy Value Units
SCF Done: -210.060150589 Eh
Zero-point correction 0.094195 Eh
Thermal correction to Energy 0.099624 Eh
Thermal correction to Enthalpy 0.100568 Eh
Thermal correction to Gibbs Free Energy 0.066514 Eh
Sum of electronic and zero-point Energies -209.965955 Eh
Sum of electronic and thermal Energies -209.960527 Eh
Sum of electronic and thermal Enthalpies -209.959583 Eh
Sum of electronic and thermal Free Energies -209.993636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 0.5035 -0.3137 0.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3563 -21.7670 -27.6399 -0.4228 -2.0909 2.1430

Report data Creative Commons License
This HTML file Creative Commons License