GENERAL INFO

Title: /137 137_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476986
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H11BIN2
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: -819.209911765 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3821 2.7681 0.0961 6.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9272 -101.2487 -97.0812 -0.9002 5.9476 -6.4253

JOB |

Energies

Energy Value Units
SCF Done: -819.209911765 Eh
Zero-point correction 0.192756 Eh
Thermal correction to Energy 0.206200 Eh
Thermal correction to Enthalpy 0.207144 Eh
Thermal correction to Gibbs Free Energy 0.147456 Eh
Sum of electronic and zero-point Energies -819.017156 Eh
Sum of electronic and thermal Energies -819.003712 Eh
Sum of electronic and thermal Enthalpies -819.002768 Eh
Sum of electronic and thermal Free Energies -819.062455 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3821 2.7681 0.0961 6.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9272 -101.2487 -97.0812 -0.9002 5.9476 -6.4253

JOB |

Energies

Energy Value Units
SCF Done: -819.777868310 Eh

Energy Value Units
HF -819.7778683 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3333 2.6487 0.1477 5.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1593 -101.9762 -97.2470 -1.1903 5.5440 -6.7423

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