GENERAL INFO

Title: /Anisole-lowest-energypath I41a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280982
Program: Gaussian 09 ES64L-G09RevE.01
Author: Mu, Manting
Formula: C16H30N3ONa
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: -1029.26796225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6023 0.4187 3.3145 9.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5100 -123.1200 -127.8239 1.2964 11.4638 2.0698

JOB |

Energies

Energy Value Units
SCF Done: -1029.26796225 Eh
Zero-point correction 0.453764 Eh
Thermal correction to Energy 0.478485 Eh
Thermal correction to Enthalpy 0.479429 Eh
Thermal correction to Gibbs Free Energy 0.398737 Eh
Sum of electronic and zero-point Energies -1028.814198 Eh
Sum of electronic and thermal Energies -1028.789478 Eh
Sum of electronic and thermal Enthalpies -1028.788533 Eh
Sum of electronic and thermal Free Energies -1028.869225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6023 0.4187 3.3145 9.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5099 -123.1200 -127.8239 1.2964 11.4638 2.0698

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