GENERAL INFO

Title: 000168043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -929.786621395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1323 0.5127 -0.2297 0.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8140 -109.8985 -108.6675 0.2223 -2.2990 2.2679

JOB |

Energies

Energy Value Units
SCF Done: -929.786576101 Eh
Zero-point correction 0.364167 Eh
Thermal correction to Energy 0.383571 Eh
Thermal correction to Enthalpy 0.384516 Eh
Thermal correction to Gibbs Free Energy 0.314266 Eh
Sum of electronic and zero-point Energies -929.422410 Eh
Sum of electronic and thermal Energies -929.403005 Eh
Sum of electronic and thermal Enthalpies -929.402060 Eh
Sum of electronic and thermal Free Energies -929.472310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1060 -0.5051 -0.2575 0.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9586 -109.5167 -108.7260 0.0583 2.2357 -2.1739

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