GENERAL INFO

Title: /84 84_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475815
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H24BN4O4
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: -1015.43351916 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5730 0.2452 -3.5118 5.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4231 -117.1111 -121.8262 -0.9039 7.0603 4.0365

JOB |

Energies

Energy Value Units
SCF Done: -1015.43351916 Eh
Zero-point correction 0.378094 Eh
Thermal correction to Energy 0.401826 Eh
Thermal correction to Enthalpy 0.402770 Eh
Thermal correction to Gibbs Free Energy 0.324644 Eh
Sum of electronic and zero-point Energies -1015.055425 Eh
Sum of electronic and thermal Energies -1015.031693 Eh
Sum of electronic and thermal Enthalpies -1015.030749 Eh
Sum of electronic and thermal Free Energies -1015.108875 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5730 0.2452 -3.5118 5.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4231 -117.1111 -121.8262 -0.9039 7.0603 4.0365

JOB |

Energies

Energy Value Units
SCF Done: -1016.55790456 Eh

Energy Value Units
HF -1016.5579046 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5226 0.2039 -3.6098 5.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9877 -118.9985 -122.8999 -0.5925 7.1238 4.0885

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