GENERAL INFO

Title: /Anisole-lowest-energypath TS11a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280985
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H49N4ONa
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1438.36206832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3969 -0.3634 -2.5546 7.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1399 -187.2693 -193.2534 8.2910 -2.5260 -6.1289

JOB |

Energies

Energy Value Units
SCF Done: -1438.36206832 Eh
Zero-point correction 0.725200 Eh
Thermal correction to Energy 0.761299 Eh
Thermal correction to Enthalpy 0.762243 Eh
Thermal correction to Gibbs Free Energy 0.660694 Eh
Sum of electronic and zero-point Energies -1437.636869 Eh
Sum of electronic and thermal Energies -1437.600769 Eh
Sum of electronic and thermal Enthalpies -1437.599825 Eh
Sum of electronic and thermal Free Energies -1437.701374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3969 -0.3634 -2.5546 7.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1399 -187.2694 -193.2534 8.2910 -2.5260 -6.1289

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