GENERAL INFO

Title: /106 106_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476309
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H27BIN2
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: -1399.88933529 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0467 1.8013 -7.0239 7.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7300 -184.6032 -188.5360 8.1480 -1.6249 7.3059

JOB |

Energies

Energy Value Units
SCF Done: -1399.88933529 Eh
Zero-point correction 0.465133 Eh
Thermal correction to Energy 0.492517 Eh
Thermal correction to Enthalpy 0.493462 Eh
Thermal correction to Gibbs Free Energy 0.399530 Eh
Sum of electronic and zero-point Energies -1399.424202 Eh
Sum of electronic and thermal Energies -1399.396818 Eh
Sum of electronic and thermal Enthalpies -1399.395874 Eh
Sum of electronic and thermal Free Energies -1399.489806 Eh

Spin

S^2

S**2 before annihilation = 0.7629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0467 1.8013 -7.0239 7.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7300 -184.6032 -188.5360 8.1480 -1.6249 7.3059

JOB |

Energies

Energy Value Units
SCF Done: -1401.06091690 Eh

Energy Value Units
HF -1401.0609169 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0611 1.8118 -6.8697 7.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4848 -186.1182 -189.7188 7.8530 -2.0550 7.6270

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