GENERAL INFO

Title: /94 94_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476054
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: -884.184425006 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0959 -4.2617 -0.6868 7.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5550 -112.7589 -116.7358 0.1587 -3.8893 -2.5458

JOB |

Energies

Energy Value Units
SCF Done: -884.184425006 Eh
Zero-point correction 0.312882 Eh
Thermal correction to Energy 0.328593 Eh
Thermal correction to Enthalpy 0.329537 Eh
Thermal correction to Gibbs Free Energy 0.265859 Eh
Sum of electronic and zero-point Energies -883.871543 Eh
Sum of electronic and thermal Energies -883.855832 Eh
Sum of electronic and thermal Enthalpies -883.854888 Eh
Sum of electronic and thermal Free Energies -883.918566 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0959 -4.2617 -0.6868 7.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5550 -112.7589 -116.7358 0.1586 -3.8893 -2.5458

JOB |

Energies

Energy Value Units
SCF Done: -884.814286185 Eh

Energy Value Units
HF -884.8142862 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0205 -4.2812 -0.7065 7.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4476 -113.5655 -117.1568 0.2005 -3.8072 -2.6452

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