GENERAL INFO

Title: /21 21_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477228
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BIN2O
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: -1047.85597595 Eh

Spin

S^2

S**2 before annihilation = 0.7961

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3158 -11.0513 -0.0196 12.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1536 -120.4868 -121.4760 -28.2931 0.3035 -0.3581

JOB |

Energies

Energy Value Units
SCF Done: -1047.85597595 Eh
Zero-point correction 0.246481 Eh
Thermal correction to Energy 0.263606 Eh
Thermal correction to Enthalpy 0.264550 Eh
Thermal correction to Gibbs Free Energy 0.193236 Eh
Sum of electronic and zero-point Energies -1047.609495 Eh
Sum of electronic and thermal Energies -1047.592370 Eh
Sum of electronic and thermal Enthalpies -1047.591426 Eh
Sum of electronic and thermal Free Energies -1047.662740 Eh

Spin

S^2

S**2 before annihilation = 0.7961

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3158 -11.0513 -0.0196 12.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1536 -120.4868 -121.4760 -28.2931 0.3035 -0.3581

JOB |

Energies

Energy Value Units
SCF Done: -1048.67681757 Eh

Energy Value Units
HF -1048.6768176 Eh

Spin

S^2

S**2 before annihilation = 0.7921

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4898 -11.1816 -0.0163 12.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4624 -122.0875 -121.7713 -29.2578 0.3177 -0.3768

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