GENERAL INFO

Title: /113 1tay_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476466
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BIN3
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: -875.721653127 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8207 2.9194 1.6859 6.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5552 -110.7095 -97.6962 -0.9203 7.5535 -5.0509

JOB |

Energies

Energy Value Units
SCF Done: -875.721653127 Eh
Zero-point correction 0.231909 Eh
Thermal correction to Energy 0.247977 Eh
Thermal correction to Enthalpy 0.248921 Eh
Thermal correction to Gibbs Free Energy 0.183101 Eh
Sum of electronic and zero-point Energies -875.489745 Eh
Sum of electronic and thermal Energies -875.473676 Eh
Sum of electronic and thermal Enthalpies -875.472732 Eh
Sum of electronic and thermal Free Energies -875.538552 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8207 2.9194 1.6859 6.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5552 -110.7095 -97.6962 -0.9203 7.5535 -5.0509

JOB |

Energies

Energy Value Units
SCF Done: -876.350849136 Eh

Energy Value Units
HF -876.3508491 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7868 2.8823 1.6846 6.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9462 -111.6715 -98.3229 -1.3650 7.3306 -5.1999

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