GENERAL INFO

Title: /7 7_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475486
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BIN4O2
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: -1193.12575934 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8062 9.1977 0.0008 9.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8412 -113.0677 -136.0805 -5.8058 -0.0002 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1193.12575934 Eh
Zero-point correction 0.233068 Eh
Thermal correction to Energy 0.252846 Eh
Thermal correction to Enthalpy 0.253791 Eh
Thermal correction to Gibbs Free Energy 0.177263 Eh
Sum of electronic and zero-point Energies -1192.892692 Eh
Sum of electronic and thermal Energies -1192.872913 Eh
Sum of electronic and thermal Enthalpies -1192.871969 Eh
Sum of electronic and thermal Free Energies -1192.948496 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8062 9.1977 0.0008 9.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8412 -113.0677 -136.0805 -5.8058 -0.0002 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1194.11414015 Eh

Energy Value Units
HF -1194.1141401 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0972 9.1375 0.0008 10.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9359 -113.4007 -136.8058 -5.7110 -0.0003 -0.0032

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