GENERAL INFO

Title: 000145045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 N 2 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: -831.649246798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0280 0.5387 0.4948 0.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9786 -96.4010 -99.1823 -0.0447 0.0241 2.4428

JOB |

Energies

Energy Value Units
SCF Done: -831.649175129 Eh
Zero-point correction 0.328584 Eh
Thermal correction to Energy 0.347240 Eh
Thermal correction to Enthalpy 0.348184 Eh
Thermal correction to Gibbs Free Energy 0.282951 Eh
Sum of electronic and zero-point Energies -831.320591 Eh
Sum of electronic and thermal Energies -831.301935 Eh
Sum of electronic and thermal Enthalpies -831.300991 Eh
Sum of electronic and thermal Free Energies -831.366224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 0.6545 0.3288 0.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9773 -95.5247 -100.1887 -0.0218 0.0080 1.3666

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