GENERAL INFO

Title: /24 24_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474407
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H30B2IN4
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: -1954.73695594 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 -1.8848 5.3835 5.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2924 -242.5984 -273.8183 4.3019 -0.2061 9.4571

JOB |

Energies

Energy Value Units
SCF Done: -1954.73695594 Eh
Zero-point correction 0.582872 Eh
Thermal correction to Energy 0.618663 Eh
Thermal correction to Enthalpy 0.619608 Eh
Thermal correction to Gibbs Free Energy 0.507872 Eh
Sum of electronic and zero-point Energies -1954.154084 Eh
Sum of electronic and thermal Energies -1954.118293 Eh
Sum of electronic and thermal Enthalpies -1954.117348 Eh
Sum of electronic and thermal Free Energies -1954.229084 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 -1.8848 5.3835 5.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2924 -242.5984 -273.8183 4.3019 -0.2061 9.4571

JOB |

Energies

Energy Value Units
SCF Done: -1956.48619356 Eh

Energy Value Units
HF -1956.4861936 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3171 -1.8992 5.3682 5.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2888 -243.4258 -275.3674 4.6220 -0.0834 9.8118

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