GENERAL INFO

Title: /120 120_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476619
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H27BOP
Calculation type: Geometry optimization TS
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: -1485.18690530 Eh

Spin

S^2

S**2 before annihilation = 0.7898

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4177 -0.8621 1.9565 4.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8455 -178.3764 -173.3073 -3.8526 -4.1210 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1485.18690530 Eh
Zero-point correction 0.468341 Eh
Thermal correction to Energy 0.495976 Eh
Thermal correction to Enthalpy 0.496920 Eh
Thermal correction to Gibbs Free Energy 0.407658 Eh
Sum of electronic and zero-point Energies -1484.718564 Eh
Sum of electronic and thermal Energies -1484.690929 Eh
Sum of electronic and thermal Enthalpies -1484.689985 Eh
Sum of electronic and thermal Free Energies -1484.779247 Eh

Spin

S^2

S**2 before annihilation = 0.7898

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4177 -0.8621 1.9565 4.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8454 -178.3763 -173.3073 -3.8526 -4.1210 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -1486.52387212 Eh

Energy Value Units
HF -1486.5238721 Eh

Spin

S^2

S**2 before annihilation = 0.7885

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4550 0.0713 2.1203 4.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4142 -180.5905 -174.1429 -0.2439 3.7129 1.5796

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