GENERAL INFO

Title: /30 30_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474560
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14BN2O
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: -598.331573715 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8082 -2.2577 -0.3645 5.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5695 -90.5213 -77.2621 -3.0942 -1.8691 -7.6553

JOB |

Energies

Energy Value Units
SCF Done: -598.331573715 Eh
Zero-point correction 0.229623 Eh
Thermal correction to Energy 0.243552 Eh
Thermal correction to Enthalpy 0.244496 Eh
Thermal correction to Gibbs Free Energy 0.187216 Eh
Sum of electronic and zero-point Energies -598.101951 Eh
Sum of electronic and thermal Energies -598.088021 Eh
Sum of electronic and thermal Enthalpies -598.087077 Eh
Sum of electronic and thermal Free Energies -598.144358 Eh

Spin

S^2

S**2 before annihilation = 0.7846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8082 -2.2577 -0.3645 5.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5695 -90.5213 -77.2621 -3.0942 -1.8691 -7.6553

JOB |

Energies

Energy Value Units
SCF Done: -598.983345663 Eh

Energy Value Units
HF -598.9833457 Eh

Spin

S^2

S**2 before annihilation = 0.7841

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8528 -2.2504 -0.3072 5.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8301 -91.3135 -78.0411 -3.4079 -2.2368 -8.1439

Report data Creative Commons License
This HTML file Creative Commons License