GENERAL INFO

Title: ts14dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C14H10NO2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -744.031309098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 9.9307 -1.4219 10.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3379 -52.1722 -95.8494 -0.0885 0.7239 0.9517

JOB |

Energies

Energy Value Units
SCF Done: -744.031309098 Eh
Zero-point correction 0.203128 Eh
Thermal correction to Energy 0.216977 Eh
Thermal correction to Enthalpy 0.217922 Eh
Thermal correction to Gibbs Free Energy 0.159106 Eh
Sum of electronic and zero-point Energies -743.828182 Eh
Sum of electronic and thermal Energies -743.814332 Eh
Sum of electronic and thermal Enthalpies -743.813388 Eh
Sum of electronic and thermal Free Energies -743.872203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1005 9.9307 -1.4219 10.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3379 -52.1722 -95.8494 -0.0885 0.7239 0.9517

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