GENERAL INFO

Title: /93 93_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476037
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C22H26BIP
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: -1516.97085482 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8464 0.4069 5.5226 7.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3925 -162.5176 -182.9784 -0.1306 -4.0408 -2.9015

JOB |

Energies

Energy Value Units
SCF Done: -1516.97085482 Eh
Zero-point correction 0.418500 Eh
Thermal correction to Energy 0.445323 Eh
Thermal correction to Enthalpy 0.446267 Eh
Thermal correction to Gibbs Free Energy 0.355720 Eh
Sum of electronic and zero-point Energies -1516.552355 Eh
Sum of electronic and thermal Energies -1516.525532 Eh
Sum of electronic and thermal Enthalpies -1516.524588 Eh
Sum of electronic and thermal Free Energies -1516.615134 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8464 0.4068 5.5226 7.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3926 -162.5177 -182.9785 -0.1307 -4.0407 -2.9015

JOB |

Energies

Energy Value Units
SCF Done: -1518.02836577 Eh

Energy Value Units
HF -1518.0283658 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8017 0.4141 5.4064 7.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5004 -163.1802 -183.5320 -0.0806 -4.2767 -2.8831

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