GENERAL INFO

Title: /10 10_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474084
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H13B2IN3
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: -1014.20724516 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2971 6.0593 1.1272 7.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8449 -118.6859 -128.9545 -3.4713 -8.8054 0.1271

JOB |

Energies

Energy Value Units
SCF Done: -1014.20724516 Eh
Zero-point correction 0.244268 Eh
Thermal correction to Energy 0.261413 Eh
Thermal correction to Enthalpy 0.262357 Eh
Thermal correction to Gibbs Free Energy 0.194932 Eh
Sum of electronic and zero-point Energies -1013.962977 Eh
Sum of electronic and thermal Energies -1013.945832 Eh
Sum of electronic and thermal Enthalpies -1013.944888 Eh
Sum of electronic and thermal Free Energies -1014.012313 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2971 6.0593 1.1272 7.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8449 -118.6859 -128.9545 -3.4713 -8.8054 0.1271

JOB |

Energies

Energy Value Units
SCF Done: -1014.98024720 Eh

Energy Value Units
HF -1014.9802472 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1874 6.0400 1.2059 7.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8213 -118.8262 -129.6093 -3.1151 -8.6764 0.3158

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