GENERAL INFO

Title: 000081509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 24 N 4 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: -1127.48283160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0000 0.0125 0.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4203 -76.5491 -108.4081 0.2209 -0.0019 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1127.48283288 Eh
Zero-point correction 0.344807 Eh
Thermal correction to Energy 0.369767 Eh
Thermal correction to Enthalpy 0.370711 Eh
Thermal correction to Gibbs Free Energy 0.284679 Eh
Sum of electronic and zero-point Energies -1127.138026 Eh
Sum of electronic and thermal Energies -1127.113066 Eh
Sum of electronic and thermal Enthalpies -1127.112121 Eh
Sum of electronic and thermal Free Energies -1127.198154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0001 0.0126 0.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4210 -76.5483 -108.4081 -0.1673 0.0007 -0.0005

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