GENERAL INFO

Title: /62 62_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475323
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: -957.945337688 Eh

Spin

S^2

S**2 before annihilation = 0.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8666 0.8073 -0.1635 1.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1915 -122.3152 -124.0409 -6.5948 -2.2706 -2.8317

JOB |

Energies

Energy Value Units
SCF Done: -957.945337688 Eh
Zero-point correction 0.276700 Eh
Thermal correction to Energy 0.293026 Eh
Thermal correction to Enthalpy 0.293970 Eh
Thermal correction to Gibbs Free Energy 0.229540 Eh
Sum of electronic and zero-point Energies -957.668638 Eh
Sum of electronic and thermal Energies -957.652312 Eh
Sum of electronic and thermal Enthalpies -957.651367 Eh
Sum of electronic and thermal Free Energies -957.715797 Eh

Spin

S^2

S**2 before annihilation = 0.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8666 0.8073 -0.1635 1.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1915 -122.3152 -124.0409 -6.5948 -2.2706 -2.8317

JOB |

Energies

Energy Value Units
SCF Done: -958.649605563 Eh

Energy Value Units
HF -958.6496056 Eh

Spin

S^2

S**2 before annihilation = 0.7851

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9880 0.8443 -0.2827 1.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5709 -122.7715 -124.4113 -6.4818 -1.8648 -2.8334

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