GENERAL INFO

Title: /116 116_COOMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476518
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C35H33BO2P
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: -1868.59312673 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0068 6.5618 -1.5096 7.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2784 -235.2584 -223.6766 -11.3625 8.5989 9.0120

JOB |

Energies

Energy Value Units
SCF Done: -1868.59312673 Eh
Zero-point correction 0.592482 Eh
Thermal correction to Energy 0.627652 Eh
Thermal correction to Enthalpy 0.628596 Eh
Thermal correction to Gibbs Free Energy 0.523337 Eh
Sum of electronic and zero-point Energies -1868.000645 Eh
Sum of electronic and thermal Energies -1867.965475 Eh
Sum of electronic and thermal Enthalpies -1867.964531 Eh
Sum of electronic and thermal Free Energies -1868.069790 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0068 6.5618 -1.5096 7.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2785 -235.2584 -223.6767 -11.3625 8.5989 9.0120

JOB |

Energies

Energy Value Units
SCF Done: -1870.33190154 Eh

Energy Value Units
HF -1870.3319015 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1862 6.6908 -1.5521 7.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1471 -236.8782 -224.4318 -12.3106 8.8926 9.3740

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