GENERAL INFO

Title: 000262751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2
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: -711.057822043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8456 0.8594 0.7735 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6134 -84.6139 -96.7390 -5.7851 1.7991 -1.7639

JOB |

Energies

Energy Value Units
SCF Done: -711.057779111 Eh
Zero-point correction 0.294139 Eh
Thermal correction to Energy 0.310670 Eh
Thermal correction to Enthalpy 0.311615 Eh
Thermal correction to Gibbs Free Energy 0.250283 Eh
Sum of electronic and zero-point Energies -710.763640 Eh
Sum of electronic and thermal Energies -710.747109 Eh
Sum of electronic and thermal Enthalpies -710.746165 Eh
Sum of electronic and thermal Free Energies -710.807497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7404 -0.8870 -0.8475 1.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5203 -84.9408 -96.2234 5.7586 -1.9363 -2.3873

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