GENERAL INFO

Title: 000069925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1059.06972801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2853 -1.5990 -0.6924 1.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7036 -114.5353 -117.5043 2.3993 -3.2490 0.0686

JOB |

Energies

Energy Value Units
SCF Done: -1059.06971161 Eh
Zero-point correction 0.282109 Eh
Thermal correction to Energy 0.300350 Eh
Thermal correction to Enthalpy 0.301294 Eh
Thermal correction to Gibbs Free Energy 0.233062 Eh
Sum of electronic and zero-point Energies -1058.787603 Eh
Sum of electronic and thermal Energies -1058.769362 Eh
Sum of electronic and thermal Enthalpies -1058.768418 Eh
Sum of electronic and thermal Free Energies -1058.836649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0914 1.2240 -0.6538 1.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3915 -116.1465 -118.1454 0.1202 2.1895 -1.8152

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