GENERAL INFO

Title: /48 48_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474975
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C29H35BIN2
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: -1556.99226961 Eh

Spin

S^2

S**2 before annihilation = 0.7616

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3417 4.8261 -3.3687 8.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5476 -198.6407 -223.9318 -11.4353 -8.2553 -1.2799

JOB |

Energies

Energy Value Units
SCF Done: -1556.99226961 Eh
Zero-point correction 0.577271 Eh
Thermal correction to Energy 0.611817 Eh
Thermal correction to Enthalpy 0.612761 Eh
Thermal correction to Gibbs Free Energy 0.508315 Eh
Sum of electronic and zero-point Energies -1556.414998 Eh
Sum of electronic and thermal Energies -1556.380452 Eh
Sum of electronic and thermal Enthalpies -1556.379508 Eh
Sum of electronic and thermal Free Energies -1556.483955 Eh

Spin

S^2

S**2 before annihilation = 0.7616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3417 4.8261 -3.3687 8.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5476 -198.6406 -223.9318 -11.4353 -8.2553 -1.2799

JOB |

Energies

Energy Value Units
SCF Done: -1558.32802259 Eh

Energy Value Units
HF -1558.3280226 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1529 4.6927 -3.5238 8.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8865 -200.0515 -225.7611 -11.3237 -8.2655 -1.0907

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