GENERAL INFO

Title: 000076480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 1 O 3 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: -847.225942479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5185 -0.8717 1.8736 2.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3196 -71.6195 -89.9076 3.1559 2.2276 1.6225

JOB |

Energies

Energy Value Units
SCF Done: -847.225927422 Eh
Zero-point correction 0.261467 Eh
Thermal correction to Energy 0.280389 Eh
Thermal correction to Enthalpy 0.281333 Eh
Thermal correction to Gibbs Free Energy 0.210656 Eh
Sum of electronic and zero-point Energies -846.964461 Eh
Sum of electronic and thermal Energies -846.945539 Eh
Sum of electronic and thermal Enthalpies -846.944595 Eh
Sum of electronic and thermal Free Energies -847.015271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5039 -0.9230 1.8526 2.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4049 -71.5654 -89.9564 3.1076 2.1604 2.1411

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