GENERAL INFO

Title: 000060193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 2
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: -766.328708979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7294 5.3530 0.3808 6.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8660 -96.8318 -106.5815 11.5776 1.5486 0.5040

JOB |

Energies

Energy Value Units
SCF Done: -766.328696563 Eh
Zero-point correction 0.311049 Eh
Thermal correction to Energy 0.330085 Eh
Thermal correction to Enthalpy 0.331030 Eh
Thermal correction to Gibbs Free Energy 0.261384 Eh
Sum of electronic and zero-point Energies -766.017648 Eh
Sum of electronic and thermal Energies -765.998611 Eh
Sum of electronic and thermal Enthalpies -765.997667 Eh
Sum of electronic and thermal Free Energies -766.067312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7132 5.3748 0.0161 6.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0119 -97.7551 -106.6367 11.3432 0.1927 -0.0287

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