GENERAL INFO

Title: /62 62_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475328
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BIN
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: -884.248110027 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2400 -0.6564 2.6209 6.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1049 -111.9597 -117.1955 1.9260 -8.3868 1.2356

JOB |

Energies

Energy Value Units
SCF Done: -884.248110027 Eh
Zero-point correction 0.305567 Eh
Thermal correction to Energy 0.324285 Eh
Thermal correction to Enthalpy 0.325230 Eh
Thermal correction to Gibbs Free Energy 0.250329 Eh
Sum of electronic and zero-point Energies -883.942543 Eh
Sum of electronic and thermal Energies -883.923825 Eh
Sum of electronic and thermal Enthalpies -883.922880 Eh
Sum of electronic and thermal Free Energies -883.997781 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2400 -0.6564 2.6209 6.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1049 -111.9597 -117.1955 1.9260 -8.3868 1.2356

JOB |

Energies

Energy Value Units
SCF Done: -884.877015436 Eh

Energy Value Units
HF -884.8770154 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3478 -0.6107 2.4201 6.8209

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6413 -112.7226 -117.8030 1.9166 -8.3585 1.1992

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