GENERAL INFO

Title: 000085490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -561.920951235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9119 -1.2455 0.4920 1.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2790 -50.9933 -53.6307 1.4851 0.8091 -0.6177

JOB |

Energies

Energy Value Units
SCF Done: -561.920909729 Eh
Zero-point correction 0.156523 Eh
Thermal correction to Energy 0.168027 Eh
Thermal correction to Enthalpy 0.168972 Eh
Thermal correction to Gibbs Free Energy 0.119371 Eh
Sum of electronic and zero-point Energies -561.764387 Eh
Sum of electronic and thermal Energies -561.752882 Eh
Sum of electronic and thermal Enthalpies -561.751938 Eh
Sum of electronic and thermal Free Energies -561.801539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9964 -1.2774 0.0235 1.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3979 -51.0261 -53.9429 1.6994 -0.0124 0.0015

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