GENERAL INFO

Title: /54 54_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475128
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BBrIN2
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: -3393.73229634 Eh

Spin

S^2

S**2 before annihilation = 0.7787

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1473 -0.3723 -1.3056 1.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6394 -116.9092 -126.6958 4.5211 -5.4757 -4.2383

JOB |

Energies

Energy Value Units
SCF Done: -3393.73229634 Eh
Zero-point correction 0.203334 Eh
Thermal correction to Energy 0.218533 Eh
Thermal correction to Enthalpy 0.219477 Eh
Thermal correction to Gibbs Free Energy 0.156601 Eh
Sum of electronic and zero-point Energies -3393.528962 Eh
Sum of electronic and thermal Energies -3393.513764 Eh
Sum of electronic and thermal Enthalpies -3393.512819 Eh
Sum of electronic and thermal Free Energies -3393.575695 Eh

Spin

S^2

S**2 before annihilation = 0.7787

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1473 -0.3723 -1.3056 1.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6394 -116.9092 -126.6958 4.5212 -5.4757 -4.2383

JOB |

Energies

Energy Value Units
SCF Done: -3394.61525140 Eh

Energy Value Units
HF -3394.6152514 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1771 -0.1577 -1.2626 1.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9789 -117.6001 -127.1914 4.4596 -4.9737 -3.9305

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