GENERAL INFO

Title: /16 16_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474230
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BNO3
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: -846.846614378 Eh

Spin

S^2

S**2 before annihilation = 0.8041

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7645 3.1138 0.0122 12.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2450 -111.9198 -109.6429 -6.8152 -0.0034 -12.2736

JOB |

Energies

Energy Value Units
SCF Done: -846.846614378 Eh
Zero-point correction 0.268970 Eh
Thermal correction to Energy 0.286455 Eh
Thermal correction to Enthalpy 0.287399 Eh
Thermal correction to Gibbs Free Energy 0.221427 Eh
Sum of electronic and zero-point Energies -846.577645 Eh
Sum of electronic and thermal Energies -846.560160 Eh
Sum of electronic and thermal Enthalpies -846.559215 Eh
Sum of electronic and thermal Free Energies -846.625187 Eh

Spin

S^2

S**2 before annihilation = 0.8041

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7645 3.1138 0.0122 12.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2450 -111.9198 -109.6429 -6.8152 -0.0035 -12.2736

JOB |

Energies

Energy Value Units
SCF Done: -847.775729583 Eh

Energy Value Units
HF -847.7757296 Eh

Spin

S^2

S**2 before annihilation = 0.8010

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2753 3.0542 0.0692 12.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2152 -113.3459 -110.4005 -6.8082 -0.0659 -12.8482

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