GENERAL INFO

Title: /141 141_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477073
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H23BIN2
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: -1169.07788997 Eh

Spin

S^2

S**2 before annihilation = 0.7574

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 0.0119 4.0078 4.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8407 -140.2956 -166.3794 -0.0192 -5.6749 0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1169.07788997 Eh
Zero-point correction 0.379822 Eh
Thermal correction to Energy 0.403310 Eh
Thermal correction to Enthalpy 0.404254 Eh
Thermal correction to Gibbs Free Energy 0.319516 Eh
Sum of electronic and zero-point Energies -1168.698068 Eh
Sum of electronic and thermal Energies -1168.674580 Eh
Sum of electronic and thermal Enthalpies -1168.673636 Eh
Sum of electronic and thermal Free Energies -1168.758374 Eh

Spin

S^2

S**2 before annihilation = 0.7574

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0618 0.0119 4.0078 4.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8407 -140.2956 -166.3794 -0.0192 -5.6749 0.0831

JOB |

Energies

Energy Value Units
SCF Done: -1170.01197607 Eh

Energy Value Units
HF -1170.0119761 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 0.0137 3.8853 3.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6754 -141.2148 -167.3866 -0.0193 -5.5057 0.0784

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