GENERAL INFO

Title: /52 52_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475085
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BIN2
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: -973.898594372 Eh

Spin

S^2

S**2 before annihilation = 0.7617

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3308 4.7296 -3.3834 8.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2710 -121.2437 -122.9071 -0.3984 -8.4279 3.8780

JOB |

Energies

Energy Value Units
SCF Done: -973.898594373 Eh
Zero-point correction 0.264649 Eh
Thermal correction to Energy 0.282190 Eh
Thermal correction to Enthalpy 0.283134 Eh
Thermal correction to Gibbs Free Energy 0.213398 Eh
Sum of electronic and zero-point Energies -973.633945 Eh
Sum of electronic and thermal Energies -973.616404 Eh
Sum of electronic and thermal Enthalpies -973.615460 Eh
Sum of electronic and thermal Free Energies -973.685196 Eh

Spin

S^2

S**2 before annihilation = 0.7617

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3308 4.7296 -3.3834 8.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2710 -121.2437 -122.9071 -0.3984 -8.4279 3.8780

JOB |

Energies

Energy Value Units
SCF Done: -974.626795158 Eh

Energy Value Units
HF -974.6267952 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1758 4.7439 -3.1710 8.4084

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1379 -122.4745 -123.8384 -0.7199 -8.6064 4.0572

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