GENERAL INFO

Title: /25 25_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474435
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H14BIN
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: -956.646120354 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3876 4.9333 -1.3995 8.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3423 -127.7324 -113.4189 6.7435 -1.9087 -5.0614

JOB |

Energies

Energy Value Units
SCF Done: -956.646120354 Eh
Zero-point correction 0.252368 Eh
Thermal correction to Energy 0.269253 Eh
Thermal correction to Enthalpy 0.270198 Eh
Thermal correction to Gibbs Free Energy 0.202936 Eh
Sum of electronic and zero-point Energies -956.393752 Eh
Sum of electronic and thermal Energies -956.376867 Eh
Sum of electronic and thermal Enthalpies -956.375923 Eh
Sum of electronic and thermal Free Energies -956.443184 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3876 4.9333 -1.3995 8.1913

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3423 -127.7324 -113.4189 6.7435 -1.9087 -5.0614

JOB |

Energies

Energy Value Units
SCF Done: -957.352742321 Eh

Energy Value Units
HF -957.3527423 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3435 4.8508 -1.2649 8.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3383 -129.0625 -113.6983 6.4314 -2.3026 -5.2874

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