GENERAL INFO

Title: /Anisole-lowest-energypath I31a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280984
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C25H49N4ONa
Calculation type: Geometry optimization Minimum
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: -1438.37916726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7621 -5.7502 -3.4283 6.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0818 -188.8761 -193.5579 7.5070 2.2766 -9.4154

JOB |

Energies

Energy Value Units
SCF Done: -1438.37916726 Eh
Zero-point correction 0.731032 Eh
Thermal correction to Energy 0.767471 Eh
Thermal correction to Enthalpy 0.768415 Eh
Thermal correction to Gibbs Free Energy 0.665301 Eh
Sum of electronic and zero-point Energies -1437.648135 Eh
Sum of electronic and thermal Energies -1437.611696 Eh
Sum of electronic and thermal Enthalpies -1437.610752 Eh
Sum of electronic and thermal Free Energies -1437.713867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7621 -5.7502 -3.4283 6.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0818 -188.8761 -193.5579 7.5071 2.2766 -9.4154

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