GENERAL INFO

Title: /123 123_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476685
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H35BNO
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: -1165.45413794 Eh

Spin

S^2

S**2 before annihilation = 0.7864

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3043 2.3672 1.0463 4.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3386 -169.0869 -180.5612 0.0721 -1.7102 -1.1290

JOB |

Energies

Energy Value Units
SCF Done: -1165.45413794 Eh
Zero-point correction 0.559728 Eh
Thermal correction to Energy 0.588336 Eh
Thermal correction to Enthalpy 0.589280 Eh
Thermal correction to Gibbs Free Energy 0.502204 Eh
Sum of electronic and zero-point Energies -1164.894410 Eh
Sum of electronic and thermal Energies -1164.865802 Eh
Sum of electronic and thermal Enthalpies -1164.864858 Eh
Sum of electronic and thermal Free Energies -1164.951934 Eh

Spin

S^2

S**2 before annihilation = 0.7864

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3043 2.3672 1.0463 4.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3386 -169.0869 -180.5612 0.0721 -1.7102 -1.1290

JOB |

Energies

Energy Value Units
SCF Done: -1166.68907664 Eh

Energy Value Units
HF -1166.6890766 Eh

Spin

S^2

S**2 before annihilation = 0.7862

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4836 2.2449 0.8673 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7780 -170.2046 -182.1228 0.4544 -1.1308 -1.2211

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