GENERAL INFO

Title: /1 1_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474064
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H10BIN5O
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: -1286.26799686 Eh

Spin

S^2

S**2 before annihilation = 0.7768

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7766 -2.7012 -5.4159 15.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3127 -171.1440 -146.4118 0.3152 -12.0820 -0.7890

JOB |

Energies

Energy Value Units
SCF Done: -1286.26799686 Eh
Zero-point correction 0.238628 Eh
Thermal correction to Energy 0.260003 Eh
Thermal correction to Enthalpy 0.260947 Eh
Thermal correction to Gibbs Free Energy 0.182270 Eh
Sum of electronic and zero-point Energies -1286.029368 Eh
Sum of electronic and thermal Energies -1286.007994 Eh
Sum of electronic and thermal Enthalpies -1286.007050 Eh
Sum of electronic and thermal Free Energies -1286.085727 Eh

Spin

S^2

S**2 before annihilation = 0.7768

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7766 -2.7012 -5.4159 15.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3127 -171.1440 -146.4118 0.3152 -12.0820 -0.7890

JOB |

Energies

Energy Value Units
SCF Done: -1287.35090043 Eh

Energy Value Units
HF -1287.3509004 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1322 -2.6898 -5.4543 16.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8193 -172.8419 -146.8334 0.1964 -11.7917 -0.6940

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