GENERAL INFO

Title: /45 45_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474906
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BIN4
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: -1005.98549819 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7599 5.5512 1.0801 6.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5132 -116.2806 -121.1671 7.2172 -6.9643 -8.3404

JOB |

Energies

Energy Value Units
SCF Done: -1005.98549819 Eh
Zero-point correction 0.241572 Eh
Thermal correction to Energy 0.258606 Eh
Thermal correction to Enthalpy 0.259550 Eh
Thermal correction to Gibbs Free Energy 0.191899 Eh
Sum of electronic and zero-point Energies -1005.743926 Eh
Sum of electronic and thermal Energies -1005.726892 Eh
Sum of electronic and thermal Enthalpies -1005.725948 Eh
Sum of electronic and thermal Free Energies -1005.793600 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7599 5.5512 1.0801 6.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5132 -116.2806 -121.1671 7.2172 -6.9643 -8.3404

JOB |

Energies

Energy Value Units
SCF Done: -1006.75380972 Eh

Energy Value Units
HF -1006.7538097 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6705 5.3710 1.2795 6.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2811 -117.6105 -121.6906 7.0864 -7.6305 -8.7377

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