GENERAL INFO

Title: /85 85_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475832
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BIN4
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: -967.956731885 Eh

Spin

S^2

S**2 before annihilation = 0.7558

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 -0.7650 1.8139 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5389 -110.3087 -120.2388 -0.2368 -16.3664 -1.6980

JOB |

Energies

Energy Value Units
SCF Done: -967.956731885 Eh
Zero-point correction 0.236228 Eh
Thermal correction to Energy 0.252890 Eh
Thermal correction to Enthalpy 0.253834 Eh
Thermal correction to Gibbs Free Energy 0.187748 Eh
Sum of electronic and zero-point Energies -967.720503 Eh
Sum of electronic and thermal Energies -967.703842 Eh
Sum of electronic and thermal Enthalpies -967.702898 Eh
Sum of electronic and thermal Free Energies -967.768983 Eh

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3104 -0.7650 1.8139 1.9930

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5389 -110.3087 -120.2388 -0.2368 -16.3664 -1.6980

JOB |

Energies

Energy Value Units
SCF Done: -968.689160755 Eh

Energy Value Units
HF -968.6891608 Eh

Spin

S^2

S**2 before annihilation = 0.7560

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4481 -0.8219 1.8470 2.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8536 -111.2649 -121.3901 -0.0948 -16.1042 -1.6099

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