GENERAL INFO

Title: /23 23_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474383
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H18BIN
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: -1263.68310555 Eh

Spin

S^2

S**2 before annihilation = 0.7887

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5364 0.8548 0.5129 1.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3566 -153.5447 -174.9026 3.8398 -12.8157 2.8383

JOB |

Energies

Energy Value Units
SCF Done: -1263.68310555 Eh
Zero-point correction 0.349269 Eh
Thermal correction to Energy 0.370922 Eh
Thermal correction to Enthalpy 0.371866 Eh
Thermal correction to Gibbs Free Energy 0.293954 Eh
Sum of electronic and zero-point Energies -1263.333836 Eh
Sum of electronic and thermal Energies -1263.312184 Eh
Sum of electronic and thermal Enthalpies -1263.311239 Eh
Sum of electronic and thermal Free Energies -1263.389151 Eh

Spin

S^2

S**2 before annihilation = 0.7887

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5364 0.8548 0.5129 1.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3566 -153.5446 -174.9026 3.8398 -12.8157 2.8383

JOB |

Energies

Energy Value Units
SCF Done: -1264.70611029 Eh

Energy Value Units
HF -1264.7061103 Eh

Spin

S^2

S**2 before annihilation = 0.7872

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7673 0.7988 0.5075 1.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5521 -153.9973 -175.9013 4.1540 -12.6365 3.0123

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