GENERAL INFO

Title: 3_A_TS_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321465
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C16H21N2O6
Calculation type: Geometry optimization TS
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1182.82321213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 7.4655 -0.0163 7.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4667 -142.7405 -177.2403 -9.2423 7.7579 9.5435

JOB |

Energies

Energy Value Units
SCF Done: -1182.82321213 Eh
Zero-point correction 0.363224 Eh
Thermal correction to Energy 0.386747 Eh
Thermal correction to Enthalpy 0.387692 Eh
Thermal correction to Gibbs Free Energy 0.308704 Eh
Sum of electronic and zero-point Energies -1182.459988 Eh
Sum of electronic and thermal Energies -1182.436465 Eh
Sum of electronic and thermal Enthalpies -1182.435521 Eh
Sum of electronic and thermal Free Energies -1182.514509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7310 7.4655 -0.0163 7.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4667 -142.7405 -177.2403 -9.2423 7.7579 9.5435

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