GENERAL INFO

Title: 000070454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -621.775902578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0957 -0.1416 -0.0090 0.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7439 -67.4545 -68.2436 -0.0780 -0.5909 -1.6768

JOB |

Energies

Energy Value Units
SCF Done: -621.775948224 Eh
Zero-point correction 0.246946 Eh
Thermal correction to Energy 0.261627 Eh
Thermal correction to Enthalpy 0.262571 Eh
Thermal correction to Gibbs Free Energy 0.205945 Eh
Sum of electronic and zero-point Energies -621.529002 Eh
Sum of electronic and thermal Energies -621.514321 Eh
Sum of electronic and thermal Enthalpies -621.513377 Eh
Sum of electronic and thermal Free Energies -621.570003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1034 -0.1356 0.0095 0.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7552 -67.5265 -68.1497 0.0505 -0.5640 1.7282

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