GENERAL INFO

Title: /114 114_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476477
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H15BCl3IN3
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: -2522.96089898 Eh

Spin

S^2

S**2 before annihilation = 0.7572

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9913 1.5080 -3.3534 4.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0848 -179.7005 -190.9383 -8.6228 1.3089 -0.4156

JOB |

Energies

Energy Value Units
SCF Done: -2522.96089898 Eh
Zero-point correction 0.291989 Eh
Thermal correction to Energy 0.315865 Eh
Thermal correction to Enthalpy 0.316809 Eh
Thermal correction to Gibbs Free Energy 0.231908 Eh
Sum of electronic and zero-point Energies -2522.668910 Eh
Sum of electronic and thermal Energies -2522.645034 Eh
Sum of electronic and thermal Enthalpies -2522.644090 Eh
Sum of electronic and thermal Free Energies -2522.728991 Eh

Spin

S^2

S**2 before annihilation = 0.7572

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9913 1.5080 -3.3534 4.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0848 -179.7005 -190.9382 -8.6228 1.3089 -0.4156

JOB |

Energies

Energy Value Units
SCF Done: -2524.34270913 Eh

Energy Value Units
HF -2524.3427091 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1790 1.5603 -3.4106 4.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1955 -180.4944 -191.6008 -8.5813 2.0411 -0.4055

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