GENERAL INFO

Title: /46 46_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474937
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BN2O4
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: -978.535816088 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3958 6.1266 -2.0377 6.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9952 -105.5660 -122.7448 1.7091 3.0807 -3.7182

JOB |

Energies

Energy Value Units
SCF Done: -978.535816088 Eh
Zero-point correction 0.311003 Eh
Thermal correction to Energy 0.331517 Eh
Thermal correction to Enthalpy 0.332462 Eh
Thermal correction to Gibbs Free Energy 0.259063 Eh
Sum of electronic and zero-point Energies -978.224813 Eh
Sum of electronic and thermal Energies -978.204299 Eh
Sum of electronic and thermal Enthalpies -978.203354 Eh
Sum of electronic and thermal Free Energies -978.276754 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3958 6.1266 -2.0377 6.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9952 -105.5660 -122.7448 1.7091 3.0807 -3.7182

JOB |

Energies

Energy Value Units
SCF Done: -979.614428504 Eh

Energy Value Units
HF -979.6144285 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2668 6.0548 -2.1101 6.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4679 -107.1240 -123.3672 1.7394 2.9228 -3.7887

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