GENERAL INFO

Title: /42 42_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474847
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BIN
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: -881.777458867 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2343 5.1238 0.7940 8.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5575 -115.6408 -110.4896 4.9754 2.6375 -5.6830

JOB |

Energies

Energy Value Units
SCF Done: -881.777458867 Eh
Zero-point correction 0.261304 Eh
Thermal correction to Energy 0.278209 Eh
Thermal correction to Enthalpy 0.279154 Eh
Thermal correction to Gibbs Free Energy 0.212478 Eh
Sum of electronic and zero-point Energies -881.516154 Eh
Sum of electronic and thermal Energies -881.499249 Eh
Sum of electronic and thermal Enthalpies -881.498305 Eh
Sum of electronic and thermal Free Energies -881.564980 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2343 5.1238 0.7940 8.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5575 -115.6409 -110.4896 4.9753 2.6375 -5.6830

JOB |

Energies

Energy Value Units
SCF Done: -882.407504934 Eh

Energy Value Units
HF -882.4075049 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2865 5.0353 0.7236 8.0869

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0903 -116.8288 -111.2512 4.8545 2.6561 -5.9659

Report data Creative Commons License
This HTML file Creative Commons License