GENERAL INFO

Title: /44 44_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474885
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H14BIN3
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: -1028.04418190 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6386 5.6951 1.8498 8.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5046 -135.4305 -115.1766 7.8631 -8.5366 -5.7761

JOB |

Energies

Energy Value Units
SCF Done: -1028.04418190 Eh
Zero-point correction 0.259989 Eh
Thermal correction to Energy 0.277626 Eh
Thermal correction to Enthalpy 0.278570 Eh
Thermal correction to Gibbs Free Energy 0.209262 Eh
Sum of electronic and zero-point Energies -1027.784193 Eh
Sum of electronic and thermal Energies -1027.766556 Eh
Sum of electronic and thermal Enthalpies -1027.765611 Eh
Sum of electronic and thermal Free Energies -1027.834920 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6386 5.6950 1.8498 8.2249

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5046 -135.4305 -115.1766 7.8631 -8.5366 -5.7761

JOB |

Energies

Energy Value Units
SCF Done: -1028.83105853 Eh

Energy Value Units
HF -1028.8310585 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6634 5.6169 1.8709 8.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3412 -136.7626 -115.8374 7.5847 -8.6931 -6.0404

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