GENERAL INFO

Title: /101 101_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476200
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H14BCl2N2O
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: -1442.31687677 Eh

Spin

S^2

S**2 before annihilation = 0.7837

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6779 1.2153 -1.1772 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8564 -85.9100 -102.9326 -8.1437 3.8874 1.7476

JOB |

Energies

Energy Value Units
SCF Done: -1442.31687677 Eh
Zero-point correction 0.218773 Eh
Thermal correction to Energy 0.235185 Eh
Thermal correction to Enthalpy 0.236130 Eh
Thermal correction to Gibbs Free Energy 0.172693 Eh
Sum of electronic and zero-point Energies -1442.098104 Eh
Sum of electronic and thermal Energies -1442.081691 Eh
Sum of electronic and thermal Enthalpies -1442.080747 Eh
Sum of electronic and thermal Free Energies -1442.144184 Eh

Spin

S^2

S**2 before annihilation = 0.7837

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6779 1.2153 -1.1772 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8564 -85.9100 -102.9326 -8.1437 3.8874 1.7476

JOB |

Energies

Energy Value Units
SCF Done: -1443.20543248 Eh

Energy Value Units
HF -1443.2054325 Eh

Spin

S^2

S**2 before annihilation = 0.7833

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4755 1.0980 -1.0567 2.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4639 -86.7369 -103.8530 -7.8246 3.6812 1.7191

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