GENERAL INFO

Title: /Anisole-lowest-energypath I21a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280983
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: -1438.37852105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5429 -5.3233 -1.9878 9.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1672 -183.6929 -192.4442 -12.3225 1.0361 -5.4303

JOB |

Energies

Energy Value Units
SCF Done: -1438.37852105 Eh
Zero-point correction 0.728926 Eh
Thermal correction to Energy 0.765563 Eh
Thermal correction to Enthalpy 0.766507 Eh
Thermal correction to Gibbs Free Energy 0.662526 Eh
Sum of electronic and zero-point Energies -1437.649595 Eh
Sum of electronic and thermal Energies -1437.612958 Eh
Sum of electronic and thermal Enthalpies -1437.612014 Eh
Sum of electronic and thermal Free Energies -1437.715995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5429 -5.3233 -1.9878 9.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1672 -183.6929 -192.4442 -12.3225 1.0360 -5.4303

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