GENERAL INFO

Title: /74 74_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475613
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BIN3
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: -917.520148993 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7440 3.3096 -1.2200 5.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7589 -127.4094 -112.1344 -3.3481 4.2172 -4.3336

JOB |

Energies

Energy Value Units
SCF Done: -917.520148993 Eh
Zero-point correction 0.306279 Eh
Thermal correction to Energy 0.325819 Eh
Thermal correction to Enthalpy 0.326763 Eh
Thermal correction to Gibbs Free Energy 0.253070 Eh
Sum of electronic and zero-point Energies -917.213870 Eh
Sum of electronic and thermal Energies -917.194330 Eh
Sum of electronic and thermal Enthalpies -917.193386 Eh
Sum of electronic and thermal Free Energies -917.267079 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7440 3.3096 -1.2200 5.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7589 -127.4094 -112.1344 -3.3481 4.2172 -4.3336

JOB |

Energies

Energy Value Units
SCF Done: -918.195639167 Eh

Energy Value Units
HF -918.1956392 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7045 3.3318 -1.2656 5.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4944 -128.8257 -113.1640 -3.5551 4.4265 -4.5226

Report data Creative Commons License
This HTML file Creative Commons License