GENERAL INFO

Title: /2 2_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474333
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H10BIN5
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: -1173.00107549 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2593 -5.0170 -1.9289 12.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6499 -139.6482 -146.9489 21.2726 -2.0351 4.6540

JOB |

Energies

Energy Value Units
SCF Done: -1173.00107549 Eh
Zero-point correction 0.227465 Eh
Thermal correction to Energy 0.247556 Eh
Thermal correction to Enthalpy 0.248500 Eh
Thermal correction to Gibbs Free Energy 0.172076 Eh
Sum of electronic and zero-point Energies -1172.773610 Eh
Sum of electronic and thermal Energies -1172.753520 Eh
Sum of electronic and thermal Enthalpies -1172.752575 Eh
Sum of electronic and thermal Free Energies -1172.829000 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2593 -5.0170 -1.9289 12.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6499 -139.6482 -146.9489 21.2726 -2.0351 4.6540

JOB |

Energies

Energy Value Units
SCF Done: -1173.95535052 Eh

Energy Value Units
HF -1173.9553505 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4934 -4.8957 -1.9194 12.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1218 -140.6887 -147.7357 21.7247 -2.1910 4.8435

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