GENERAL INFO

Title: /41 41_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477237
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BIN
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: -921.053998139 Eh

Spin

S^2

S**2 before annihilation = 0.7927

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1446 1.1670 -1.1685 2.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2633 -114.4494 -128.9592 -2.5712 3.7479 3.7055

JOB |

Energies

Energy Value Units
SCF Done: -921.053998139 Eh
Zero-point correction 0.288183 Eh
Thermal correction to Energy 0.306157 Eh
Thermal correction to Enthalpy 0.307101 Eh
Thermal correction to Gibbs Free Energy 0.237477 Eh
Sum of electronic and zero-point Energies -920.765815 Eh
Sum of electronic and thermal Energies -920.747841 Eh
Sum of electronic and thermal Enthalpies -920.746897 Eh
Sum of electronic and thermal Free Energies -920.816521 Eh

Spin

S^2

S**2 before annihilation = 0.7927

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1446 1.1670 -1.1685 2.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2633 -114.4494 -128.9592 -2.5712 3.7479 3.7055

JOB |

Energies

Energy Value Units
SCF Done: -921.726562147 Eh

Energy Value Units
HF -921.7265621 Eh

Spin

S^2

S**2 before annihilation = 0.7913

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2115 1.2848 -1.0828 2.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1468 -115.3037 -129.4379 -2.4522 4.1602 3.6860

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