GENERAL INFO

Title: 000018511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 1 O 2 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: -811.346945589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7506 -0.4976 -0.9810 1.3317

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9392 -80.8089 -85.3862 -3.1572 -5.8767 -6.1658

JOB |

Energies

Energy Value Units
SCF Done: -811.346870275 Eh
Zero-point correction 0.285139 Eh
Thermal correction to Energy 0.303857 Eh
Thermal correction to Enthalpy 0.304801 Eh
Thermal correction to Gibbs Free Energy 0.235062 Eh
Sum of electronic and zero-point Energies -811.061731 Eh
Sum of electronic and thermal Energies -811.043014 Eh
Sum of electronic and thermal Enthalpies -811.042069 Eh
Sum of electronic and thermal Free Energies -811.111808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7513 0.5874 0.9291 1.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0034 -81.9148 -84.3662 3.7886 5.5399 -6.5269

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