GENERAL INFO

Title: /38 38_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474728
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H21BN3O4
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: -1111.13676583 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4713 -5.2781 -0.3455 5.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9978 -126.3469 -142.3351 9.8036 1.5009 -2.1211

JOB |

Energies

Energy Value Units
Zero-point correction 0.360678 Eh
Thermal correction to Energy 0.383846 Eh
Thermal correction to Enthalpy 0.384790 Eh
Thermal correction to Gibbs Free Energy 0.304293 Eh
Sum of electronic and zero-point Energies -1110.776088 Eh
Sum of electronic and thermal Energies -1110.752920 Eh
Sum of electronic and thermal Enthalpies -1110.751976 Eh
Sum of electronic and thermal Free Energies -1110.832473 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4713 -5.2781 -0.3455 5.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9978 -126.3469 -142.3351 9.8036 1.5009 -2.1211

JOB |

Energies

Energy Value Units
SCF Done: -1112.35706635 Eh

Energy Value Units
HF -1112.357066 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 -5.3585 -0.2719 5.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1068 -127.4982 -142.9185 9.9234 1.4649 -2.1801

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