GENERAL INFO

Title: /112 112_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476438
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: -951.885811500 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1975 1.1167 -5.4445 6.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7844 -132.3331 -117.3532 14.8439 -10.1656 8.3912

JOB |

Energies

Energy Value Units
SCF Done: -951.885811500 Eh
Zero-point correction 0.243609 Eh
Thermal correction to Energy 0.261700 Eh
Thermal correction to Enthalpy 0.262644 Eh
Thermal correction to Gibbs Free Energy 0.192349 Eh
Sum of electronic and zero-point Energies -951.642202 Eh
Sum of electronic and thermal Energies -951.624111 Eh
Sum of electronic and thermal Enthalpies -951.623167 Eh
Sum of electronic and thermal Free Energies -951.693463 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1975 1.1167 -5.4445 6.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7844 -132.3331 -117.3532 14.8439 -10.1656 8.3912

JOB |

Energies

Energy Value Units
SCF Done: -952.601080441 Eh

Energy Value Units
HF -952.6010804 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1932 1.0785 -5.4542 6.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4390 -133.1669 -118.1679 15.6290 -10.4162 8.3557

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