GENERAL INFO

Title: /139 139_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477012
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H11BF3IP
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: -1121.99964007 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8295 1.0122 -0.0007 2.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3677 -90.5914 -89.3112 0.2032 0.0005 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1121.99964007 Eh
Zero-point correction 0.150217 Eh
Thermal correction to Energy 0.166246 Eh
Thermal correction to Enthalpy 0.167191 Eh
Thermal correction to Gibbs Free Energy 0.097525 Eh
Sum of electronic and zero-point Energies -1121.849423 Eh
Sum of electronic and thermal Energies -1121.833394 Eh
Sum of electronic and thermal Enthalpies -1121.832450 Eh
Sum of electronic and thermal Free Energies -1121.902115 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8295 1.0122 -0.0007 2.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3677 -90.5914 -89.3112 0.2032 0.0005 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1122.73217823 Eh

Energy Value Units
HF -1122.7321782 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7960 0.9273 -0.0003 2.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1307 -90.6658 -89.6449 0.3432 0.0003 0.0008

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