GENERAL INFO

Title: /135 135_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476935
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H20BN2Si3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.59404559 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3321 -0.2412 0.0541 3.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5373 -81.8801 -88.0610 -0.0109 -2.2313 -0.1656

JOB |

Energies

Energy Value Units
SCF Done: -1128.59404559 Eh
Zero-point correction 0.225530 Eh
Thermal correction to Energy 0.242959 Eh
Thermal correction to Enthalpy 0.243903 Eh
Thermal correction to Gibbs Free Energy 0.177392 Eh
Sum of electronic and zero-point Energies -1128.368515 Eh
Sum of electronic and thermal Energies -1128.351087 Eh
Sum of electronic and thermal Enthalpies -1128.350143 Eh
Sum of electronic and thermal Free Energies -1128.416653 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3321 -0.2412 0.0541 3.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5373 -81.8801 -88.0610 -0.0109 -2.2313 -0.1656

JOB |

Energies

Energy Value Units
SCF Done: -1129.19310978 Eh

Energy Value Units
HF -1129.1931098 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2615 -0.2394 0.0270 3.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8087 -82.3174 -88.3589 -0.0157 -2.1114 -0.1726

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