GENERAL INFO

Title: 000070696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 1 Si 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: -576.817442796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1472 0.0710 -0.4692 4.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0232 -48.7851 -48.9423 0.2028 -1.2893 0.0267

JOB |

Energies

Energy Value Units
SCF Done: -576.817448671 Eh
Zero-point correction 0.123613 Eh
Thermal correction to Energy 0.134113 Eh
Thermal correction to Enthalpy 0.135057 Eh
Thermal correction to Gibbs Free Energy 0.087692 Eh
Sum of electronic and zero-point Energies -576.693835 Eh
Sum of electronic and thermal Energies -576.683336 Eh
Sum of electronic and thermal Enthalpies -576.682392 Eh
Sum of electronic and thermal Free Energies -576.729756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1743 0.0013 -0.0021 4.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0773 -48.7804 -48.7820 -0.0011 0.0030 0.0001

Report data Creative Commons License
This HTML file Creative Commons License