GENERAL INFO

Title: /115 115_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476505
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H24BIN3O3
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: -1487.81562859 Eh

Spin

S^2

S**2 before annihilation = 0.7595

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 0.8086 3.2362 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3107 -180.0322 -184.2449 5.4445 7.7124 2.2636

JOB |

Energies

Energy Value Units
SCF Done: -1487.81562859 Eh
Zero-point correction 0.419692 Eh
Thermal correction to Energy 0.447664 Eh
Thermal correction to Enthalpy 0.448609 Eh
Thermal correction to Gibbs Free Energy 0.355851 Eh
Sum of electronic and zero-point Energies -1487.395937 Eh
Sum of electronic and thermal Energies -1487.367964 Eh
Sum of electronic and thermal Enthalpies -1487.367020 Eh
Sum of electronic and thermal Free Energies -1487.459777 Eh

Spin

S^2

S**2 before annihilation = 0.7595

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 0.8086 3.2362 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3107 -180.0322 -184.2449 5.4445 7.7124 2.2636

JOB |

Energies

Energy Value Units
SCF Done: -1489.11502730 Eh

Energy Value Units
HF -1489.1150273 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.9732 3.1542 3.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2918 -181.1860 -184.5812 5.7076 8.5545 2.2930

Report data Creative Commons License
This HTML file Creative Commons License