GENERAL INFO

Title: /83 83_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475805
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN2O2
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: -1010.07362626 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8056 7.0072 -0.2615 8.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6893 -117.6324 -111.1636 -4.0722 -0.4334 -11.4450

JOB |

Energies

Energy Value Units
SCF Done: -1010.07362626 Eh
Zero-point correction 0.255960 Eh
Thermal correction to Energy 0.274864 Eh
Thermal correction to Enthalpy 0.275809 Eh
Thermal correction to Gibbs Free Energy 0.204173 Eh
Sum of electronic and zero-point Energies -1009.817666 Eh
Sum of electronic and thermal Energies -1009.798762 Eh
Sum of electronic and thermal Enthalpies -1009.797818 Eh
Sum of electronic and thermal Free Energies -1009.869453 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8056 7.0072 -0.2615 8.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6893 -117.6324 -111.1636 -4.0722 -0.4334 -11.4450

JOB |

Energies

Energy Value Units
SCF Done: -1010.85943037 Eh

Energy Value Units
HF -1010.8594304 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9497 6.8005 -0.1405 8.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5223 -119.0321 -112.2459 -4.0018 -0.0171 -11.4672

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