GENERAL INFO

Title: 000143106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 4 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: -1110.30644089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6064 -4.6890 1.3484 7.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0125 -120.4588 -112.4552 -12.0611 3.8953 6.1552

JOB |

Energies

Energy Value Units
SCF Done: -1110.30644562 Eh
Zero-point correction 0.258461 Eh
Thermal correction to Energy 0.274643 Eh
Thermal correction to Enthalpy 0.275588 Eh
Thermal correction to Gibbs Free Energy 0.214153 Eh
Sum of electronic and zero-point Energies -1110.047985 Eh
Sum of electronic and thermal Energies -1110.031802 Eh
Sum of electronic and thermal Enthalpies -1110.030858 Eh
Sum of electronic and thermal Free Energies -1110.092292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6256 -4.7299 1.1006 7.4317

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0629 -121.0310 -112.2074 -11.5150 2.8195 6.2203

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