GENERAL INFO

Title: /127 127_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476769
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C9H11BIN2
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: -781.167770658 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4640 8.6546 -2.0402 9.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6073 -74.1437 -98.3786 -1.0021 2.8591 -9.8012

JOB |

Energies

Energy Value Units
SCF Done: -781.167770658 Eh
Zero-point correction 0.187399 Eh
Thermal correction to Energy 0.200413 Eh
Thermal correction to Enthalpy 0.201357 Eh
Thermal correction to Gibbs Free Energy 0.142602 Eh
Sum of electronic and zero-point Energies -780.980372 Eh
Sum of electronic and thermal Energies -780.967358 Eh
Sum of electronic and thermal Enthalpies -780.966413 Eh
Sum of electronic and thermal Free Energies -781.025169 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4640 8.6546 -2.0402 9.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6073 -74.1437 -98.3786 -1.0021 2.8591 -9.8012

JOB |

Energies

Energy Value Units
SCF Done: -781.694944329 Eh

Energy Value Units
HF -781.6949443 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5013 8.4117 -1.8973 9.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1892 -75.3811 -98.7679 -1.0333 2.4466 -10.0384

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