GENERAL INFO

Title: /116 116_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476516
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C36H35BO4P
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: -2058.15397546 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 -3.6690 -2.0720 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1842 -243.0316 -242.7387 8.3290 -6.2343 -1.8428

JOB |

Energies

Energy Value Units
SCF Done: -2058.15397546 Eh
Zero-point correction 0.627277 Eh
Thermal correction to Energy 0.667159 Eh
Thermal correction to Enthalpy 0.668103 Eh
Thermal correction to Gibbs Free Energy 0.550579 Eh
Sum of electronic and zero-point Energies -2057.526698 Eh
Sum of electronic and thermal Energies -2057.486817 Eh
Sum of electronic and thermal Enthalpies -2057.485872 Eh
Sum of electronic and thermal Free Energies -2057.603396 Eh

Spin

S^2

S**2 before annihilation = 0.7599

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3518 -3.6690 -2.0720 4.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.1843 -243.0316 -242.7387 8.3290 -6.2343 -1.8428

JOB |

Energies

Energy Value Units
SCF Done: -2060.11352459 Eh

Energy Value Units
HF -2060.1135246 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2569 -3.6577 -2.1540 4.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5714 -245.0082 -243.7607 8.2393 -6.4578 -1.9368

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