GENERAL INFO

Title: /75 75_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475630
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H31BIN2
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: -1326.18494021 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4133 5.7413 -1.1768 7.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1584 -177.2726 -182.3183 -1.9345 -2.8516 -5.1311

JOB |

Energies

Energy Value Units
SCF Done: -1326.18494021 Eh
Zero-point correction 0.495551 Eh
Thermal correction to Energy 0.523621 Eh
Thermal correction to Enthalpy 0.524565 Eh
Thermal correction to Gibbs Free Energy 0.434069 Eh
Sum of electronic and zero-point Energies -1325.689389 Eh
Sum of electronic and thermal Energies -1325.661319 Eh
Sum of electronic and thermal Enthalpies -1325.660375 Eh
Sum of electronic and thermal Free Energies -1325.750871 Eh

Spin

S^2

S**2 before annihilation = 0.7802

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4133 5.7413 -1.1768 7.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1583 -177.2726 -182.3183 -1.9345 -2.8516 -5.1311

JOB |

Energies

Energy Value Units
SCF Done: -1327.28573260 Eh

Energy Value Units
HF -1327.2857326 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4649 5.6856 -1.2507 7.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0787 -178.4951 -183.6935 -1.7847 -3.4310 -5.0661

Report data Creative Commons License
This HTML file Creative Commons License