GENERAL INFO

Title: /135 135_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476926
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: -1128.60966671 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0782 0.1824 2.6587 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8139 -82.0506 -95.6239 -0.3876 7.6402 0.0759

JOB |

Energies

Energy Value Units
SCF Done: -1128.60966671 Eh
Zero-point correction 0.225925 Eh
Thermal correction to Energy 0.242322 Eh
Thermal correction to Enthalpy 0.243266 Eh
Thermal correction to Gibbs Free Energy 0.181168 Eh
Sum of electronic and zero-point Energies -1128.383741 Eh
Sum of electronic and thermal Energies -1128.367345 Eh
Sum of electronic and thermal Enthalpies -1128.366400 Eh
Sum of electronic and thermal Free Energies -1128.428499 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0782 0.1824 2.6587 4.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8139 -82.0506 -95.6239 -0.3876 7.6402 0.0759

JOB |

Energies

Energy Value Units
SCF Done: -1129.20694821 Eh

Energy Value Units
HF -1129.2069482 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1003 0.1646 2.6099 4.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4615 -82.5341 -95.6594 -0.3697 7.3784 0.0990

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