GENERAL INFO

Title: 000077232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 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: -696.922810512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7425 -1.1599 0.7845 1.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1923 -68.3302 -74.2979 -4.6068 -7.6857 -0.1638

JOB |

Energies

Energy Value Units
SCF Done: -696.922765898 Eh
Zero-point correction 0.251985 Eh
Thermal correction to Energy 0.268259 Eh
Thermal correction to Enthalpy 0.269203 Eh
Thermal correction to Gibbs Free Energy 0.206971 Eh
Sum of electronic and zero-point Energies -696.670781 Eh
Sum of electronic and thermal Energies -696.654507 Eh
Sum of electronic and thermal Enthalpies -696.653563 Eh
Sum of electronic and thermal Free Energies -696.715794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7161 -1.1367 0.8411 1.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7358 -68.4021 -74.6233 -4.9943 -7.2919 -0.3568

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