GENERAL INFO

Title: /104 104_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476273
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H26BN4O5
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: -1282.05324959 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2623 -3.4294 1.4530 10.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2217 -157.9630 -163.3914 19.9421 -3.3844 -11.9027

JOB |

Energies

Energy Value Units
SCF Done: -1282.05324959 Eh
Zero-point correction 0.434036 Eh
Thermal correction to Energy 0.463434 Eh
Thermal correction to Enthalpy 0.464378 Eh
Thermal correction to Gibbs Free Energy 0.370070 Eh
Sum of electronic and zero-point Energies -1281.619214 Eh
Sum of electronic and thermal Energies -1281.589816 Eh
Sum of electronic and thermal Enthalpies -1281.588871 Eh
Sum of electronic and thermal Free Energies -1281.683179 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2623 -3.4294 1.4530 10.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2217 -157.9630 -163.3914 19.9421 -3.3844 -11.9027

JOB |

Energies

Energy Value Units
SCF Done: -1283.46746466 Eh

Energy Value Units
HF -1283.4674647 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3536 -3.5439 1.4025 11.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1840 -159.9183 -164.9999 20.5812 -3.7510 -12.2371

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