GENERAL INFO

Title: /42 42_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474848
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: -881.806382297 Eh

Spin

S^2

S**2 before annihilation = 0.7865

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1347 0.4349 0.7630 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3026 -111.8942 -115.6726 3.5961 7.1795 -1.4771

JOB |

Energies

Energy Value Units
SCF Done: -881.806382297 Eh
Zero-point correction 0.260205 Eh
Thermal correction to Energy 0.277385 Eh
Thermal correction to Enthalpy 0.278329 Eh
Thermal correction to Gibbs Free Energy 0.211148 Eh
Sum of electronic and zero-point Energies -881.546177 Eh
Sum of electronic and thermal Energies -881.528998 Eh
Sum of electronic and thermal Enthalpies -881.528053 Eh
Sum of electronic and thermal Free Energies -881.595235 Eh

Spin

S^2

S**2 before annihilation = 0.7865

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1347 0.4349 0.7630 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3026 -111.8942 -115.6726 3.5961 7.1795 -1.4771

JOB |

Energies

Energy Value Units
SCF Done: -882.438349636 Eh

Energy Value Units
HF -882.4383496 Eh

Spin

S^2

S**2 before annihilation = 0.7848

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2661 0.5170 0.7720 1.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7219 -112.4026 -116.3646 3.5021 6.8961 -1.7959

Report data Creative Commons License
This HTML file Creative Commons License