GENERAL INFO

Title: /120 120_OMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476618
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H27BOP
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: -1485.20022436 Eh

Spin

S^2

S**2 before annihilation = 0.7717

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0499 -2.5822 -1.1955 4.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4624 -175.3567 -173.8297 -1.8587 -6.9011 5.0729

JOB |

Energies

Energy Value Units
SCF Done: -1485.20022436 Eh
Zero-point correction 0.467928 Eh
Thermal correction to Energy 0.497107 Eh
Thermal correction to Enthalpy 0.498051 Eh
Thermal correction to Gibbs Free Energy 0.402383 Eh
Sum of electronic and zero-point Energies -1484.732297 Eh
Sum of electronic and thermal Energies -1484.703118 Eh
Sum of electronic and thermal Enthalpies -1484.702174 Eh
Sum of electronic and thermal Free Energies -1484.797841 Eh

Spin

S^2

S**2 before annihilation = 0.7717

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0499 -2.5822 -1.1955 4.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4624 -175.3567 -173.8298 -1.8587 -6.9011 5.0729

JOB |

Energies

Energy Value Units
SCF Done: -1486.53905778 Eh

Energy Value Units
HF -1486.5390578 Eh

Spin

S^2

S**2 before annihilation = 0.7709

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8346 -2.5744 -1.2613 4.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2467 -176.6320 -174.3200 -1.3363 -6.6800 4.6509

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