GENERAL INFO

Title: /69 69_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475477
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BIN2
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: -1014.41273267 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0194 -0.9652 0.0671 12.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0948 -141.2278 -123.0898 4.3405 0.3991 2.0444

JOB |

Energies

Energy Value Units
SCF Done: -1014.41273267 Eh
Zero-point correction 0.316167 Eh
Thermal correction to Energy 0.334598 Eh
Thermal correction to Enthalpy 0.335542 Eh
Thermal correction to Gibbs Free Energy 0.263781 Eh
Sum of electronic and zero-point Energies -1014.096566 Eh
Sum of electronic and thermal Energies -1014.078135 Eh
Sum of electronic and thermal Enthalpies -1014.077191 Eh
Sum of electronic and thermal Free Energies -1014.148951 Eh

Spin

S^2

S**2 before annihilation = 0.7631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0195 -0.9652 0.0671 12.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0948 -141.2278 -123.0898 4.3405 0.3990 2.0444

JOB |

Energies

Energy Value Units
SCF Done: -1015.18061171 Eh

Energy Value Units
HF -1015.1806117 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0232 -0.9657 0.0782 12.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2728 -142.0270 -123.5571 3.8096 0.5318 2.1006

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