GENERAL INFO

Title: 000003344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -842.452177544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3490 4.6629 1.6934 4.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0684 -117.7362 -112.2341 -27.4449 -12.6993 -6.6960

JOB |

Energies

Energy Value Units
SCF Done: -842.452192951 Eh
Zero-point correction 0.327708 Eh
Thermal correction to Energy 0.344906 Eh
Thermal correction to Enthalpy 0.345850 Eh
Thermal correction to Gibbs Free Energy 0.279968 Eh
Sum of electronic and zero-point Energies -842.124485 Eh
Sum of electronic and thermal Energies -842.107287 Eh
Sum of electronic and thermal Enthalpies -842.106343 Eh
Sum of electronic and thermal Free Energies -842.172225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3320 -4.6091 1.8381 4.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7722 -117.7301 -112.6554 -26.3918 13.2710 6.9379

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