GENERAL INFO

Title: /113 1tay_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476465
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: -875.721103151 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8201 2.2494 2.6546 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7931 -114.2649 -102.3898 -4.3881 -5.8187 -2.2066

JOB |

Energies

Energy Value Units
SCF Done: -875.721103151 Eh
Zero-point correction 0.230543 Eh
Thermal correction to Energy 0.247091 Eh
Thermal correction to Enthalpy 0.248035 Eh
Thermal correction to Gibbs Free Energy 0.178799 Eh
Sum of electronic and zero-point Energies -875.490560 Eh
Sum of electronic and thermal Energies -875.474013 Eh
Sum of electronic and thermal Enthalpies -875.473068 Eh
Sum of electronic and thermal Free Energies -875.542305 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8201 2.2494 2.6546 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7931 -114.2649 -102.3898 -4.3881 -5.8187 -2.2066

JOB |

Energies

Energy Value Units
SCF Done: -876.353614544 Eh

Energy Value Units
HF -876.3536145 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8937 2.2128 2.6327 3.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3882 -114.8410 -103.1043 -4.3062 -5.8211 -2.0469

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