GENERAL INFO

Title: /112 112_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476439
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H14BIN3
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: -951.873678495 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3290 2.8908 -2.0582 9.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9043 -125.9550 -104.7954 14.7442 2.2476 -0.3422

JOB |

Energies

Energy Value Units
SCF Done: -951.873678495 Eh
Zero-point correction 0.243950 Eh
Thermal correction to Energy 0.262033 Eh
Thermal correction to Enthalpy 0.262977 Eh
Thermal correction to Gibbs Free Energy 0.192333 Eh
Sum of electronic and zero-point Energies -951.629729 Eh
Sum of electronic and thermal Energies -951.611646 Eh
Sum of electronic and thermal Enthalpies -951.610702 Eh
Sum of electronic and thermal Free Energies -951.681346 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3290 2.8908 -2.0582 9.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9043 -125.9550 -104.7954 14.7442 2.2476 -0.3422

JOB |

Energies

Energy Value Units
SCF Done: -952.585977350 Eh

Energy Value Units
HF -952.5859773 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4296 2.7107 -2.1265 10.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9331 -127.4765 -105.4557 15.0245 2.7364 -0.4590

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