GENERAL INFO

Title: /20 20_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474346
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H12BIN3
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: -988.734495340 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1692 5.6572 -0.0480 7.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5749 -121.6636 -118.7197 4.8579 -3.5707 -2.5984

JOB |

Energies

Energy Value Units
SCF Done: -988.734495340 Eh
Zero-point correction 0.230194 Eh
Thermal correction to Energy 0.246555 Eh
Thermal correction to Enthalpy 0.247500 Eh
Thermal correction to Gibbs Free Energy 0.180852 Eh
Sum of electronic and zero-point Energies -988.504301 Eh
Sum of electronic and thermal Energies -988.487940 Eh
Sum of electronic and thermal Enthalpies -988.486996 Eh
Sum of electronic and thermal Free Energies -988.553644 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1692 5.6572 -0.0480 7.6634

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5748 -121.6636 -118.7197 4.8579 -3.5708 -2.5984

JOB |

Energies

Energy Value Units
SCF Done: -989.481929721 Eh

Energy Value Units
HF -989.4819297 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0656 5.6441 0.0371 7.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9993 -122.7963 -119.1298 4.3812 -4.0364 -2.6920

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