GENERAL INFO

Title: 000231079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -765.175570812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1225 -5.9903 -1.1477 7.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4546 -94.9005 -97.0493 19.3113 1.5091 -2.9085

JOB |

Energies

Energy Value Units
SCF Done: -765.175505387 Eh
Zero-point correction 0.289915 Eh
Thermal correction to Energy 0.307933 Eh
Thermal correction to Enthalpy 0.308878 Eh
Thermal correction to Gibbs Free Energy 0.240295 Eh
Sum of electronic and zero-point Energies -764.885591 Eh
Sum of electronic and thermal Energies -764.867572 Eh
Sum of electronic and thermal Enthalpies -764.866628 Eh
Sum of electronic and thermal Free Energies -764.935210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6315 7.3337 0.0989 7.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6159 -112.6112 -96.3622 21.0467 3.6064 1.5574

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