GENERAL INFO

Title: /11 11_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474129
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H10BF6IN3
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: -1662.13502567 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0847 -6.1845 -1.2541 10.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4374 -159.1991 -160.8296 19.2478 3.0365 3.5760

JOB |

Energies

Energy Value Units
SCF Done: -1662.13502567 Eh
Zero-point correction 0.240829 Eh
Thermal correction to Energy 0.264408 Eh
Thermal correction to Enthalpy 0.265352 Eh
Thermal correction to Gibbs Free Energy 0.180586 Eh
Sum of electronic and zero-point Energies -1661.894196 Eh
Sum of electronic and thermal Energies -1661.870618 Eh
Sum of electronic and thermal Enthalpies -1661.869673 Eh
Sum of electronic and thermal Free Energies -1661.954439 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0847 -6.1845 -1.2541 10.2559

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4374 -159.1991 -160.8296 19.2478 3.0365 3.5760

JOB |

Energies

Energy Value Units
SCF Done: -1663.68864669 Eh

Energy Value Units
HF -1663.6886467 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0305 -6.1213 -1.1847 10.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0804 -160.3923 -161.3928 19.3065 3.1308 3.7443

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