GENERAL INFO

Title: /37 38_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474705
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BN3O4
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: -1147.97738823 Eh

Spin

S^2

S**2 before annihilation = 0.7601

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4065 -9.1340 2.9771 11.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1646 -153.7350 -148.7995 -12.5138 -1.2186 2.1284

JOB |

Energies

Energy Value Units
SCF Done: -1147.97738823 Eh
Zero-point correction 0.343425 Eh
Thermal correction to Energy 0.366045 Eh
Thermal correction to Enthalpy 0.366989 Eh
Thermal correction to Gibbs Free Energy 0.289820 Eh
Sum of electronic and zero-point Energies -1147.633964 Eh
Sum of electronic and thermal Energies -1147.611344 Eh
Sum of electronic and thermal Enthalpies -1147.610399 Eh
Sum of electronic and thermal Free Energies -1147.687568 Eh

Spin

S^2

S**2 before annihilation = 0.7601

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4065 -9.1340 2.9771 11.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1646 -153.7350 -148.7995 -12.5138 -1.2187 2.1284

JOB |

Energies

Energy Value Units
SCF Done: -1149.23536073 Eh

Energy Value Units
HF -1149.2353607 Eh

Spin

S^2

S**2 before annihilation = 0.7597

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4236 -9.1264 2.8533 10.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0012 -154.9040 -149.3763 -12.2594 -1.7479 2.1986

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