GENERAL INFO

Title: /119 119_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476593
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H25BIN3P
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: -1299.73207425 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1929 0.0878 3.7900 4.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7234 -131.2254 -146.4329 -0.1525 -0.1312 0.3454

JOB |

Energies

Energy Value Units
SCF Done: -1299.73207425 Eh
Zero-point correction 0.364109 Eh
Thermal correction to Energy 0.388542 Eh
Thermal correction to Enthalpy 0.389487 Eh
Thermal correction to Gibbs Free Energy 0.303129 Eh
Sum of electronic and zero-point Energies -1299.367965 Eh
Sum of electronic and thermal Energies -1299.343532 Eh
Sum of electronic and thermal Enthalpies -1299.342588 Eh
Sum of electronic and thermal Free Energies -1299.428946 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1929 0.0878 3.7900 4.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7233 -131.2254 -146.4329 -0.1525 -0.1312 0.3454

JOB |

Energies

Energy Value Units
SCF Done: -1300.58927532 Eh

Energy Value Units
HF -1300.5892753 Eh

Spin

S^2

S**2 before annihilation = 0.7555

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0069 0.0483 3.7138 4.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7292 -132.1210 -147.2343 -0.0464 -0.1018 0.3320

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