GENERAL INFO

Title: /116 116_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476527
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H32BIP
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: -2091.60806381 Eh

Spin

S^2

S**2 before annihilation = 0.7884

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 -0.8667 5.2224 5.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1892 -247.7302 -250.1654 1.2668 0.7462 1.4141

JOB |

Energies

Energy Value Units
SCF Done: -2091.60806381 Eh
Zero-point correction 0.583616 Eh
Thermal correction to Energy 0.620395 Eh
Thermal correction to Enthalpy 0.621340 Eh
Thermal correction to Gibbs Free Energy 0.507680 Eh
Sum of electronic and zero-point Energies -2091.024448 Eh
Sum of electronic and thermal Energies -2090.987668 Eh
Sum of electronic and thermal Enthalpies -2090.986724 Eh
Sum of electronic and thermal Free Energies -2091.100383 Eh

Spin

S^2

S**2 before annihilation = 0.7884

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 -0.8667 5.2224 5.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1891 -247.7301 -250.1653 1.2668 0.7462 1.4141

JOB |

Energies

Energy Value Units
SCF Done: -2093.26112754 Eh

Energy Value Units
HF -2093.2611275 Eh

Spin

S^2

S**2 before annihilation = 0.7865

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1146 -0.8380 5.0987 5.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1835 -248.4869 -251.2919 1.3957 1.0554 1.4916

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