GENERAL INFO

Title: /124 124_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476708
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BIN
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: -806.836342395 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 6.3599 -1.6875 6.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1406 -102.9179 -103.7513 7.3454 -5.7174 -3.4242

JOB |

Energies

Energy Value Units
SCF Done: -806.836342395 Eh
Zero-point correction 0.275170 Eh
Thermal correction to Energy 0.290495 Eh
Thermal correction to Enthalpy 0.291439 Eh
Thermal correction to Gibbs Free Energy 0.228669 Eh
Sum of electronic and zero-point Energies -806.561172 Eh
Sum of electronic and thermal Energies -806.545847 Eh
Sum of electronic and thermal Enthalpies -806.544903 Eh
Sum of electronic and thermal Free Energies -806.607673 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 6.3599 -1.6875 6.5799

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1406 -102.9179 -103.7513 7.3454 -5.7174 -3.4242

JOB |

Energies

Energy Value Units
SCF Done: -807.388670055 Eh

Energy Value Units
HF -807.3886701 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0977 6.3160 -1.5276 6.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0368 -104.1222 -104.1619 7.1837 -5.4688 -3.5888

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