GENERAL INFO

Title: 000046614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.695587455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9258 -2.1793 0.4903 7.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2197 -80.8096 -96.0803 10.1271 -5.0590 -4.8553

JOB |

Energies

Energy Value Units
SCF Done: -766.695495004 Eh
Zero-point correction 0.324492 Eh
Thermal correction to Energy 0.343524 Eh
Thermal correction to Enthalpy 0.344468 Eh
Thermal correction to Gibbs Free Energy 0.277323 Eh
Sum of electronic and zero-point Energies -766.371003 Eh
Sum of electronic and thermal Energies -766.351971 Eh
Sum of electronic and thermal Enthalpies -766.351027 Eh
Sum of electronic and thermal Free Energies -766.418172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7190 -1.8697 -0.0467 6.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4768 -78.9603 -97.5751 -12.4806 -0.1994 -0.0134

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