GENERAL INFO

Title: /25 25_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474428
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C13H15BNO2
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: -733.618832636 Eh

Spin

S^2

S**2 before annihilation = 0.8075

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3589 -2.8178 0.2773 6.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4309 -93.9337 -99.0288 0.1254 -9.2960 -7.6824

JOB |

Energies

Energy Value Units
SCF Done: -733.618832636 Eh
Zero-point correction 0.257301 Eh
Thermal correction to Energy 0.273407 Eh
Thermal correction to Enthalpy 0.274351 Eh
Thermal correction to Gibbs Free Energy 0.211153 Eh
Sum of electronic and zero-point Energies -733.361532 Eh
Sum of electronic and thermal Energies -733.345426 Eh
Sum of electronic and thermal Enthalpies -733.344482 Eh
Sum of electronic and thermal Free Energies -733.407679 Eh

Spin

S^2

S**2 before annihilation = 0.8075

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3589 -2.8178 0.2773 6.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4309 -93.9337 -99.0288 0.1254 -9.2960 -7.6824

JOB |

Energies

Energy Value Units
SCF Done: -734.417993102 Eh

Energy Value Units
HF -734.4179931 Eh

Spin

S^2

S**2 before annihilation = 0.8048

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7559 -2.7619 0.3129 7.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5314 -94.3084 -99.9603 -0.5327 -9.7363 -7.9830

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