GENERAL INFO

Title: /77 77_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475653
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H31B3IN6
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: -1518.60747671 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6834 -3.3987 2.9291 4.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5442 -192.0100 -201.5873 -2.8340 -12.1003 6.1958

JOB |

Energies

Energy Value Units
SCF Done: -1518.60747671 Eh
Zero-point correction 0.513118 Eh
Thermal correction to Energy 0.544288 Eh
Thermal correction to Enthalpy 0.545232 Eh
Thermal correction to Gibbs Free Energy 0.447844 Eh
Sum of electronic and zero-point Energies -1518.094359 Eh
Sum of electronic and thermal Energies -1518.063189 Eh
Sum of electronic and thermal Enthalpies -1518.062245 Eh
Sum of electronic and thermal Free Energies -1518.159632 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6834 -3.3987 2.9290 4.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5442 -192.0101 -201.5873 -2.8339 -12.1003 6.1958

JOB |

Energies

Energy Value Units
SCF Done: -1519.91099097 Eh

Energy Value Units
HF -1519.910991 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7121 -3.3439 2.9722 4.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0414 -192.9907 -202.5644 -2.6282 -12.3728 6.3380

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