GENERAL INFO

Title: /123 123_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476678
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H35BNO2
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: -1278.71164629 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3879 1.8239 -1.9383 5.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2660 -189.8874 -182.0827 -5.4560 -0.3949 -4.2252

JOB |

Energies

Energy Value Units
SCF Done: -1278.71164629 Eh
Zero-point correction 0.570706 Eh
Thermal correction to Energy 0.602530 Eh
Thermal correction to Enthalpy 0.603474 Eh
Thermal correction to Gibbs Free Energy 0.506302 Eh
Sum of electronic and zero-point Energies -1278.140941 Eh
Sum of electronic and thermal Energies -1278.109117 Eh
Sum of electronic and thermal Enthalpies -1278.108172 Eh
Sum of electronic and thermal Free Energies -1278.205345 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3878 1.8239 -1.9383 5.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2659 -189.8873 -182.0827 -5.4560 -0.3949 -4.2252

JOB |

Energies

Energy Value Units
SCF Done: -1280.07717094 Eh

Energy Value Units
HF -1280.0771709 Eh

Spin

S^2

S**2 before annihilation = 0.7598

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4655 1.9283 -1.8235 5.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0898 -191.6382 -183.3914 -5.2477 -0.2304 -4.5834

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