GENERAL INFO

Title: /126 126_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476736
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BF2IN2
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: -984.410583645 Eh

Spin

S^2

S**2 before annihilation = 0.7565

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0539 -4.3513 0.0008 4.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7072 -112.9620 -101.8587 -9.1261 0.0394 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -984.410583645 Eh
Zero-point correction 0.261300 Eh
Thermal correction to Energy 0.280759 Eh
Thermal correction to Enthalpy 0.281703 Eh
Thermal correction to Gibbs Free Energy 0.206725 Eh
Sum of electronic and zero-point Energies -984.149284 Eh
Sum of electronic and thermal Energies -984.129825 Eh
Sum of electronic and thermal Enthalpies -984.128880 Eh
Sum of electronic and thermal Free Energies -984.203859 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0539 -4.3513 0.0008 4.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7072 -112.9620 -101.8587 -9.1261 0.0394 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -985.188438772 Eh

Energy Value Units
HF -985.1884388 Eh

Spin

S^2

S**2 before annihilation = 0.7569

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1412 -4.3460 0.0001 4.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5947 -114.0032 -102.8255 -9.1985 0.0386 0.0050

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