GENERAL INFO

Title: /72 72_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475564
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BIN3
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: -990.027971464 Eh

Spin

S^2

S**2 before annihilation = 0.7802

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8077 1.9990 -0.1595 2.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5536 -120.9438 -117.2880 -4.8187 4.6710 5.5892

JOB |

Energies

Energy Value Units
SCF Done: -990.027971464 Eh
Zero-point correction 0.253676 Eh
Thermal correction to Energy 0.270799 Eh
Thermal correction to Enthalpy 0.271744 Eh
Thermal correction to Gibbs Free Energy 0.202570 Eh
Sum of electronic and zero-point Energies -989.774295 Eh
Sum of electronic and thermal Energies -989.757172 Eh
Sum of electronic and thermal Enthalpies -989.756228 Eh
Sum of electronic and thermal Free Energies -989.825402 Eh

Spin

S^2

S**2 before annihilation = 0.7802

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8077 1.9990 -0.1595 2.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5536 -120.9438 -117.2880 -4.8187 4.6710 5.5892

JOB |

Energies

Energy Value Units
SCF Done: -990.777982246 Eh

Energy Value Units
HF -990.7779822 Eh

Spin

S^2

S**2 before annihilation = 0.7791

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7781 2.0199 -0.1594 2.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9646 -122.3025 -118.1487 -5.0641 4.7101 5.7113

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