GENERAL INFO

Title: 000016856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 3
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: -786.154920344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1153 -2.2570 3.1011 4.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5894 -102.5469 -98.7520 0.8366 -9.3200 -3.8349

JOB |

Energies

Energy Value Units
SCF Done: -786.154920686 Eh
Zero-point correction 0.297667 Eh
Thermal correction to Energy 0.316670 Eh
Thermal correction to Enthalpy 0.317614 Eh
Thermal correction to Gibbs Free Energy 0.247524 Eh
Sum of electronic and zero-point Energies -785.857253 Eh
Sum of electronic and thermal Energies -785.838251 Eh
Sum of electronic and thermal Enthalpies -785.837307 Eh
Sum of electronic and thermal Free Energies -785.907397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3245 -3.5214 -0.9845 4.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6388 -95.6121 -104.8971 -6.0324 -6.0520 2.6194

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