GENERAL INFO

Title: ts9dhs
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C15H10N
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: -631.798957970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0631 7.4822 -1.4063 7.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4715 -55.6420 -91.8977 -0.1310 0.1683 1.6813

JOB |

Energies

Energy Value Units
SCF Done: -631.798957970 Eh
Zero-point correction 0.198898 Eh
Thermal correction to Energy 0.212063 Eh
Thermal correction to Enthalpy 0.213008 Eh
Thermal correction to Gibbs Free Energy 0.156340 Eh
Sum of electronic and zero-point Energies -631.600060 Eh
Sum of electronic and thermal Energies -631.586895 Eh
Sum of electronic and thermal Enthalpies -631.585950 Eh
Sum of electronic and thermal Free Energies -631.642618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0631 7.4822 -1.4063 7.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4715 -55.6420 -91.8977 -0.1310 0.1683 1.6813

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