GENERAL INFO

Title: /34 34_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474646
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H17BNO2
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: -772.910270204 Eh

Spin

S^2

S**2 before annihilation = 0.8017

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9648 -1.5081 -1.0164 6.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8226 -99.2111 -106.8058 1.9610 -8.7903 7.7329

JOB |

Energies

Energy Value Units
SCF Done: -772.910270204 Eh
Zero-point correction 0.286644 Eh
Thermal correction to Energy 0.303723 Eh
Thermal correction to Enthalpy 0.304667 Eh
Thermal correction to Gibbs Free Energy 0.240071 Eh
Sum of electronic and zero-point Energies -772.623626 Eh
Sum of electronic and thermal Energies -772.606547 Eh
Sum of electronic and thermal Enthalpies -772.605603 Eh
Sum of electronic and thermal Free Energies -772.670199 Eh

Spin

S^2

S**2 before annihilation = 0.8017

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9649 -1.5081 -1.0164 6.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8226 -99.2111 -106.8058 1.9610 -8.7903 7.7329

JOB |

Energies

Energy Value Units
SCF Done: -773.749853796 Eh

Energy Value Units
HF -773.7498538 Eh

Spin

S^2

S**2 before annihilation = 0.7986

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3622 -1.4164 -1.0575 6.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6472 -99.7697 -107.7963 2.7508 -9.1414 8.0342

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