GENERAL INFO

Title: /40 41_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474791
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H12BIN
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: -803.204495065 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6579 3.5791 -0.3445 8.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0085 -101.9468 -97.0616 6.0308 2.9841 -7.3011

JOB |

Energies

Energy Value Units
SCF Done: -803.204495065 Eh
Zero-point correction 0.204850 Eh
Thermal correction to Energy 0.218405 Eh
Thermal correction to Enthalpy 0.219349 Eh
Thermal correction to Gibbs Free Energy 0.159569 Eh
Sum of electronic and zero-point Energies -802.999645 Eh
Sum of electronic and thermal Energies -802.986091 Eh
Sum of electronic and thermal Enthalpies -802.985146 Eh
Sum of electronic and thermal Free Energies -803.044926 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6579 3.5791 -0.3445 8.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0085 -101.9468 -97.0616 6.0308 2.9841 -7.3011

JOB |

Energies

Energy Value Units
SCF Done: -803.751082779 Eh

Energy Value Units
HF -803.7510828 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5971 3.4832 -0.3029 8.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3182 -102.7935 -97.3262 5.5912 2.6093 -7.5511

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