GENERAL INFO

Title: 000077890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 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: -1039.19819765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 0.0879 0.4512 0.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4901 -112.1531 -116.5970 0.2341 0.1605 1.8787

JOB |

Energies

Energy Value Units
SCF Done: -1039.19828133 Eh
Zero-point correction 0.294784 Eh
Thermal correction to Energy 0.313227 Eh
Thermal correction to Enthalpy 0.314171 Eh
Thermal correction to Gibbs Free Energy 0.246039 Eh
Sum of electronic and zero-point Energies -1038.903498 Eh
Sum of electronic and thermal Energies -1038.885054 Eh
Sum of electronic and thermal Enthalpies -1038.884110 Eh
Sum of electronic and thermal Free Energies -1038.952242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0849 0.0298 0.4509 0.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2176 -118.4269 -116.6322 0.7085 1.8792 0.1955

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