GENERAL INFO

Title: /1 1_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474065
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H10BIN5O
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: -1286.20843665 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5865 4.0359 3.3984 12.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1621 -163.1897 -157.2837 10.6726 16.1445 10.8572

JOB |

Energies

Energy Value Units
SCF Done: -1286.20843665 Eh
Zero-point correction 0.237547 Eh
Thermal correction to Energy 0.259452 Eh
Thermal correction to Enthalpy 0.260396 Eh
Thermal correction to Gibbs Free Energy 0.179501 Eh
Sum of electronic and zero-point Energies -1285.970890 Eh
Sum of electronic and thermal Energies -1285.948985 Eh
Sum of electronic and thermal Enthalpies -1285.948040 Eh
Sum of electronic and thermal Free Energies -1286.028936 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5865 4.0359 3.3984 12.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1622 -163.1897 -157.2837 10.6726 16.1445 10.8572

JOB |

Energies

Energy Value Units
SCF Done: -1287.28928924 Eh

Energy Value Units
HF -1287.2892892 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8840 3.9972 3.3036 12.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4194 -164.3227 -158.4429 10.7967 16.3449 11.0687

Report data Creative Commons License
This HTML file Creative Commons License