GENERAL INFO

Title: /62 62_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475324
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H16BIN
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: -957.933927735 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9326 4.9992 -0.5892 7.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9241 -126.4152 -118.4215 1.8338 -1.9790 6.2001

JOB |

Energies

Energy Value Units
SCF Done: -957.933927735 Eh
Zero-point correction 0.277474 Eh
Thermal correction to Energy 0.293699 Eh
Thermal correction to Enthalpy 0.294643 Eh
Thermal correction to Gibbs Free Energy 0.230010 Eh
Sum of electronic and zero-point Energies -957.656454 Eh
Sum of electronic and thermal Energies -957.640229 Eh
Sum of electronic and thermal Enthalpies -957.639285 Eh
Sum of electronic and thermal Free Energies -957.703917 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9326 4.9992 -0.5892 7.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9241 -126.4151 -118.4215 1.8338 -1.9790 6.2001

JOB |

Energies

Energy Value Units
SCF Done: -958.636102411 Eh

Energy Value Units
HF -958.6361024 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8910 5.0450 -0.6377 7.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3230 -127.4567 -118.8075 1.3216 -1.7237 6.4266

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