GENERAL INFO

Title: /52 52_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475084
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BIN2
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: -973.907417581 Eh

Spin

S^2

S**2 before annihilation = 0.7725

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 4.2812 0.0028 4.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8641 -106.5534 -120.4901 -9.1277 -0.0027 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -973.907417581 Eh
Zero-point correction 0.263865 Eh
Thermal correction to Energy 0.281713 Eh
Thermal correction to Enthalpy 0.282658 Eh
Thermal correction to Gibbs Free Energy 0.209079 Eh
Sum of electronic and zero-point Energies -973.643552 Eh
Sum of electronic and thermal Energies -973.625704 Eh
Sum of electronic and thermal Enthalpies -973.624760 Eh
Sum of electronic and thermal Free Energies -973.698338 Eh

Spin

S^2

S**2 before annihilation = 0.7725

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 4.2812 0.0028 4.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8640 -106.5534 -120.4901 -9.1278 -0.0027 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -974.639296031 Eh

Energy Value Units
HF -974.639296 Eh

Spin

S^2

S**2 before annihilation = 0.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0290 4.0770 0.0027 4.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6717 -107.1459 -121.1079 -8.6498 -0.0026 -0.0284

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