GENERAL INFO

Title: /70 70_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475520
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN2
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: -859.715280859 Eh

Spin

S^2

S**2 before annihilation = 0.7773

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2041 -2.1432 2.6717 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7282 -112.4150 -110.1470 10.1737 -0.9477 2.1934

JOB |

Energies

Energy Value Units
SCF Done: -859.715280859 Eh
Zero-point correction 0.241030 Eh
Thermal correction to Energy 0.257428 Eh
Thermal correction to Enthalpy 0.258373 Eh
Thermal correction to Gibbs Free Energy 0.192937 Eh
Sum of electronic and zero-point Energies -859.474251 Eh
Sum of electronic and thermal Energies -859.457852 Eh
Sum of electronic and thermal Enthalpies -859.456908 Eh
Sum of electronic and thermal Free Energies -859.522344 Eh

Spin

S^2

S**2 before annihilation = 0.7773

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2041 -2.1432 2.6717 3.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7282 -112.4150 -110.1470 10.1737 -0.9477 2.1934

JOB |

Energies

Energy Value Units
SCF Done: -860.326453082 Eh

Energy Value Units
HF -860.3264531 Eh

Spin

S^2

S**2 before annihilation = 0.7772

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 -2.2051 2.6593 3.4749

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4301 -113.1855 -110.4866 9.8178 -1.1054 1.9706

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