GENERAL INFO

Title: /31 31_PhI_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474574
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H14BIN
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: -956.714767061 Eh

Spin

S^2

S**2 before annihilation = 0.7929

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6495 -1.3420 -0.7272 2.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4595 -127.3941 -117.1448 7.3856 4.4828 -5.0769

JOB |

Energies

Energy Value Units
SCF Done: -956.714767061 Eh
Zero-point correction 0.251606 Eh
Thermal correction to Energy 0.267569 Eh
Thermal correction to Enthalpy 0.268513 Eh
Thermal correction to Gibbs Free Energy 0.204402 Eh
Sum of electronic and zero-point Energies -956.463161 Eh
Sum of electronic and thermal Energies -956.447198 Eh
Sum of electronic and thermal Enthalpies -956.446254 Eh
Sum of electronic and thermal Free Energies -956.510365 Eh

Spin

S^2

S**2 before annihilation = 0.7929

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6495 -1.3420 -0.7272 2.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4595 -127.3941 -117.1448 7.3856 4.4828 -5.0769

JOB |

Energies

Energy Value Units
SCF Done: -957.420135078 Eh

Energy Value Units
HF -957.4201351 Eh

Spin

S^2

S**2 before annihilation = 0.7912

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7649 -1.3074 -0.7224 2.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4066 -127.7716 -117.5978 7.5475 4.4783 -5.1222

Report data Creative Commons License
This HTML file Creative Commons License