GENERAL INFO

Title: 000048666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -727.440632643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6603 5.7090 1.4516 6.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9411 -64.0922 -92.9481 8.1705 -8.1795 -6.4950

JOB |

Energies

Energy Value Units
SCF Done: -727.440633310 Eh
Zero-point correction 0.296769 Eh
Thermal correction to Energy 0.314233 Eh
Thermal correction to Enthalpy 0.315177 Eh
Thermal correction to Gibbs Free Energy 0.251171 Eh
Sum of electronic and zero-point Energies -727.143865 Eh
Sum of electronic and thermal Energies -727.126401 Eh
Sum of electronic and thermal Enthalpies -727.125456 Eh
Sum of electronic and thermal Free Energies -727.189462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6713 -4.0585 2.3729 5.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2343 -66.7516 -94.2848 6.4726 6.2755 1.6052

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