GENERAL INFO

Title: 000062719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -908.429150832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9992 -1.4300 -1.3572 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9759 -89.4994 -92.9532 -3.3016 10.7395 -1.3620

JOB |

Energies

Energy Value Units
SCF Done: -908.429133969 Eh
Zero-point correction 0.304148 Eh
Thermal correction to Energy 0.324485 Eh
Thermal correction to Enthalpy 0.325429 Eh
Thermal correction to Gibbs Free Energy 0.250312 Eh
Sum of electronic and zero-point Energies -908.124986 Eh
Sum of electronic and thermal Energies -908.104649 Eh
Sum of electronic and thermal Enthalpies -908.103705 Eh
Sum of electronic and thermal Free Energies -908.178822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0519 -1.3805 -1.3298 2.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1462 -89.4159 -93.1221 -2.9169 10.4543 -1.7638

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