GENERAL INFO

Title: 000201034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 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: -770.891257207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7278 -1.0352 -2.0059 2.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9384 -76.5467 -75.1562 -3.4810 7.1044 -6.0057

JOB |

Energies

Energy Value Units
SCF Done: -770.891233671 Eh
Zero-point correction 0.234048 Eh
Thermal correction to Energy 0.250243 Eh
Thermal correction to Enthalpy 0.251187 Eh
Thermal correction to Gibbs Free Energy 0.189060 Eh
Sum of electronic and zero-point Energies -770.657186 Eh
Sum of electronic and thermal Energies -770.640991 Eh
Sum of electronic and thermal Enthalpies -770.640047 Eh
Sum of electronic and thermal Free Energies -770.702174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3717 -1.4654 1.8272 2.3716

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9244 -78.0740 -76.4792 -2.0365 8.5082 2.0681

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