GENERAL INFO

Title: /90 90_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475975
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BIN
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: -884.166532127 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2575 1.7331 3.2710 4.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8416 -113.5678 -117.2416 -1.1434 -3.4751 0.1719

JOB |

Energies

Energy Value Units
SCF Done: -884.166532127 Eh
Zero-point correction 0.311748 Eh
Thermal correction to Energy 0.328036 Eh
Thermal correction to Enthalpy 0.328980 Eh
Thermal correction to Gibbs Free Energy 0.264206 Eh
Sum of electronic and zero-point Energies -883.854784 Eh
Sum of electronic and thermal Energies -883.838496 Eh
Sum of electronic and thermal Enthalpies -883.837552 Eh
Sum of electronic and thermal Free Energies -883.902326 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2575 1.7331 3.2710 4.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8416 -113.5678 -117.2416 -1.1434 -3.4751 0.1719

JOB |

Energies

Energy Value Units
SCF Done: -884.799191312 Eh

Energy Value Units
HF -884.7991913 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3343 1.7889 3.1172 4.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8178 -114.5404 -117.8171 -0.6243 -3.2033 0.2505

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