GENERAL INFO

Title: /91 91_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475998
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H14BIN
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: -537.993340350 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6250 4.7131 0.0081 6.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5818 -65.7242 -69.4768 -16.7721 -0.0419 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -537.993340350 Eh
Zero-point correction 0.180386 Eh
Thermal correction to Energy 0.193817 Eh
Thermal correction to Enthalpy 0.194761 Eh
Thermal correction to Gibbs Free Energy 0.131876 Eh
Sum of electronic and zero-point Energies -537.812954 Eh
Sum of electronic and thermal Energies -537.799524 Eh
Sum of electronic and thermal Enthalpies -537.798580 Eh
Sum of electronic and thermal Free Energies -537.861464 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6250 4.7131 0.0081 6.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5818 -65.7242 -69.4768 -16.7721 -0.0419 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -538.268706048 Eh

Energy Value Units
HF -538.268706 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5329 4.3943 0.0077 6.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1590 -66.6819 -70.2933 -16.0091 -0.0387 -0.0003

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