GENERAL INFO

Title: /91 91_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475993
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C3H11BNO
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: -275.370094006 Eh

Spin

S^2

S**2 before annihilation = 0.7699

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5610 -3.7682 2.2465 5.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3632 -34.8026 -39.3779 4.1662 -3.0189 -1.0088

JOB |

Energies

Energy Value Units
SCF Done: -275.370094006 Eh
Zero-point correction 0.144977 Eh
Thermal correction to Energy 0.153976 Eh
Thermal correction to Enthalpy 0.154920 Eh
Thermal correction to Gibbs Free Energy 0.111062 Eh
Sum of electronic and zero-point Energies -275.225117 Eh
Sum of electronic and thermal Energies -275.216118 Eh
Sum of electronic and thermal Enthalpies -275.215174 Eh
Sum of electronic and thermal Free Energies -275.259032 Eh

Spin

S^2

S**2 before annihilation = 0.7699

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5610 -3.7682 2.2465 5.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3632 -34.8026 -39.3779 4.1662 -3.0189 -1.0088

JOB |

Energies

Energy Value Units
SCF Done: -275.684573407 Eh

Energy Value Units
HF -275.6845734 Eh

Spin

S^2

S**2 before annihilation = 0.7690

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4425 -3.5819 2.1406 5.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1311 -35.5799 -39.8669 3.6340 -2.9585 -0.9531

Report data Creative Commons License
This HTML file Creative Commons License