GENERAL INFO

Title: /49 49_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474993
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BIN2O
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: -1089.53110140 Eh

Spin

S^2

S**2 before annihilation = 0.7632

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2209 -1.1136 0.0002 10.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3888 -145.7937 -124.0538 2.5639 0.0078 0.0656

JOB |

Energies

Energy Value Units
SCF Done: -1089.53110140 Eh
Zero-point correction 0.321698 Eh
Thermal correction to Energy 0.341019 Eh
Thermal correction to Enthalpy 0.341963 Eh
Thermal correction to Gibbs Free Energy 0.267594 Eh
Sum of electronic and zero-point Energies -1089.209403 Eh
Sum of electronic and thermal Energies -1089.190083 Eh
Sum of electronic and thermal Enthalpies -1089.189138 Eh
Sum of electronic and thermal Free Energies -1089.263507 Eh

Spin

S^2

S**2 before annihilation = 0.7632

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2209 -1.1136 0.0002 10.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3888 -145.7937 -124.0538 2.5639 0.0078 0.0656

JOB |

Energies

Energy Value Units
SCF Done: -1090.38838739 Eh

Energy Value Units
HF -1090.3883874 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1885 -1.1004 0.0001 10.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5110 -146.5817 -124.5499 1.9260 0.0083 0.0671

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