GENERAL INFO

Title: 000051159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 Cl 1 N 1 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: -1696.19931866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2728 2.0988 -0.4071 4.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6246 -157.4104 -161.0757 4.9817 -2.7302 -0.1898

JOB |

Energies

Energy Value Units
SCF Done: -1696.19920377 Eh
Zero-point correction 0.457812 Eh
Thermal correction to Energy 0.485663 Eh
Thermal correction to Enthalpy 0.486607 Eh
Thermal correction to Gibbs Free Energy 0.394543 Eh
Sum of electronic and zero-point Energies -1695.741391 Eh
Sum of electronic and thermal Energies -1695.713541 Eh
Sum of electronic and thermal Enthalpies -1695.712597 Eh
Sum of electronic and thermal Free Energies -1695.804661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1577 -2.3539 0.0688 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4414 -157.5457 -160.9914 -4.5523 1.6785 0.3500

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