GENERAL INFO

Title: 000015770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -754.624588130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8169 -1.2676 0.0034 1.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0977 -75.3061 -84.4739 -1.2381 0.0056 -0.0198

JOB |

Energies

Energy Value Units
SCF Done: -754.624590419 Eh
Zero-point correction 0.231854 Eh
Thermal correction to Energy 0.247019 Eh
Thermal correction to Enthalpy 0.247963 Eh
Thermal correction to Gibbs Free Energy 0.187538 Eh
Sum of electronic and zero-point Energies -754.392736 Eh
Sum of electronic and thermal Energies -754.377572 Eh
Sum of electronic and thermal Enthalpies -754.376628 Eh
Sum of electronic and thermal Free Energies -754.437052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8269 -1.2610 -0.0009 1.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5117 -75.6159 -84.4740 0.7704 0.0025 0.0016

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