GENERAL INFO

Title: /90 90_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475965
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H23BNO4
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: -850.727963568 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4860 -0.5370 -1.2244 1.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3999 -102.0007 -113.5628 0.0415 -7.9933 0.2094

JOB |

Energies

Energy Value Units
SCF Done: -850.727963568 Eh
Zero-point correction 0.355208 Eh
Thermal correction to Energy 0.374949 Eh
Thermal correction to Enthalpy 0.375893 Eh
Thermal correction to Gibbs Free Energy 0.304612 Eh
Sum of electronic and zero-point Energies -850.372756 Eh
Sum of electronic and thermal Energies -850.353015 Eh
Sum of electronic and thermal Enthalpies -850.352071 Eh
Sum of electronic and thermal Free Energies -850.423352 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4860 -0.5370 -1.2244 1.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3999 -102.0007 -113.5628 0.0415 -7.9933 0.2094

JOB |

Energies

Energy Value Units
SCF Done: -851.668567355 Eh

Energy Value Units
HF -851.6685674 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3588 -0.4312 -0.9132 1.0717

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4648 -103.4376 -113.9669 0.1277 -8.0772 0.3765

Report data Creative Commons License
This HTML file Creative Commons License