GENERAL INFO

Title: /133 133_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476899
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H31BIN2
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: -1706.85870087 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1436 2.4097 3.8818 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8755 -227.8865 -234.5170 -0.2654 4.3928 -13.2845

JOB |

Energies

Energy Value Units
SCF Done: -1706.85870087 Eh
Zero-point correction 0.559723 Eh
Thermal correction to Energy 0.592196 Eh
Thermal correction to Enthalpy 0.593140 Eh
Thermal correction to Gibbs Free Energy 0.488600 Eh
Sum of electronic and zero-point Energies -1706.298977 Eh
Sum of electronic and thermal Energies -1706.266505 Eh
Sum of electronic and thermal Enthalpies -1706.265561 Eh
Sum of electronic and thermal Free Energies -1706.370100 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1436 2.4097 3.8818 4.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8755 -227.8866 -234.5170 -0.2654 4.3928 -13.2845

JOB |

Energies

Energy Value Units
SCF Done: -1708.34873780 Eh

Energy Value Units
HF -1708.3487378 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2098 2.3893 3.7933 4.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5122 -228.9617 -235.4291 0.0628 4.5158 -13.6215

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