GENERAL INFO

Title: /24 24_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474422
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H31B2N4O2
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: -1731.69478064 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 2.6956 -2.8742 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3050 -224.5477 -247.3317 11.9286 -12.1290 13.3701

JOB |

Energies

Energy Value Units
SCF Done: -1731.69478064 Eh
Zero-point correction 0.587363 Eh
Thermal correction to Energy 0.622640 Eh
Thermal correction to Enthalpy 0.623584 Eh
Thermal correction to Gibbs Free Energy 0.514677 Eh
Sum of electronic and zero-point Energies -1731.107418 Eh
Sum of electronic and thermal Energies -1731.072140 Eh
Sum of electronic and thermal Enthalpies -1731.071196 Eh
Sum of electronic and thermal Free Energies -1731.180103 Eh

Spin

S^2

S**2 before annihilation = 0.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6922 2.6956 -2.8742 4.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3051 -224.5478 -247.3317 11.9286 -12.1290 13.3701

JOB |

Energies

Energy Value Units
SCF Done: -1733.53816633 Eh

Energy Value Units
HF -1733.5381663 Eh

Spin

S^2

S**2 before annihilation = 0.7763

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0656 2.8317 -3.0127 4.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0136 -225.4220 -248.7660 12.6595 -13.0158 14.0203

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