GENERAL INFO

Title: /35 35_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474661
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H19BNO3
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: -1039.58803015 Eh

Spin

S^2

S**2 before annihilation = 0.8044

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2671 -4.5709 -1.3220 4.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2192 -154.3706 -133.4191 -15.5524 -0.3659 2.1027

JOB |

Energies

Energy Value Units
SCF Done: -1039.58803015 Eh
Zero-point correction 0.342541 Eh
Thermal correction to Energy 0.364083 Eh
Thermal correction to Enthalpy 0.365027 Eh
Thermal correction to Gibbs Free Energy 0.288166 Eh
Sum of electronic and zero-point Energies -1039.245489 Eh
Sum of electronic and thermal Energies -1039.223947 Eh
Sum of electronic and thermal Enthalpies -1039.223003 Eh
Sum of electronic and thermal Free Energies -1039.299864 Eh

Spin

S^2

S**2 before annihilation = 0.8044

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2671 -4.5709 -1.3220 4.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2192 -154.3706 -133.4191 -15.5524 -0.3659 2.1027

JOB |

Energies

Energy Value Units
SCF Done: -1040.71598277 Eh

Energy Value Units
HF -1040.7159828 Eh

Spin

S^2

S**2 before annihilation = 0.8038

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7316 -4.8453 -1.2753 5.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6740 -156.1955 -133.7910 -16.4440 -0.2840 2.3828

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