GENERAL INFO

Title: /56 56_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475172
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H18BIP
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: -1359.81734648 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 -3.6130 4.3160 5.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3552 -151.7584 -155.7606 15.1526 -10.0338 9.7085

JOB |

Energies

Energy Value Units
SCF Done: -1359.81734648 Eh
Zero-point correction 0.306069 Eh
Thermal correction to Energy 0.326909 Eh
Thermal correction to Enthalpy 0.327853 Eh
Thermal correction to Gibbs Free Energy 0.251518 Eh
Sum of electronic and zero-point Energies -1359.511277 Eh
Sum of electronic and thermal Energies -1359.490437 Eh
Sum of electronic and thermal Enthalpies -1359.489493 Eh
Sum of electronic and thermal Free Energies -1359.565829 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1994 -3.6130 4.3160 5.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3552 -151.7584 -155.7606 15.1526 -10.0338 9.7085

JOB |

Energies

Energy Value Units
SCF Done: -1360.71144295 Eh

Energy Value Units
HF -1360.711443 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0179 -3.5620 4.2900 5.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9775 -151.7501 -156.1051 14.8529 -9.4696 9.3760

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