GENERAL INFO

Title: a-ts16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337403
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C16H16BN2ONa
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -989.372587885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1090 -6.0345 -3.6690 10.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7911 -123.5431 -143.3721 -11.3938 -1.3736 21.0430

JOB |

Energies

Energy Value Units
SCF Done: -989.372587885 Eh
Zero-point correction 0.282852 Eh
Thermal correction to Energy 0.301091 Eh
Thermal correction to Enthalpy 0.302035 Eh
Thermal correction to Gibbs Free Energy 0.236568 Eh
Sum of electronic and zero-point Energies -989.089736 Eh
Sum of electronic and thermal Energies -989.071497 Eh
Sum of electronic and thermal Enthalpies -989.070553 Eh
Sum of electronic and thermal Free Energies -989.136020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1090 -6.0345 -3.6690 10.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7911 -123.5431 -143.3721 -11.3938 -1.3736 21.0430

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