GENERAL INFO

Title: 000050839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 3
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: -825.391934342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4557 -0.0308 -1.3987 1.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3724 -110.9392 -102.6499 -11.0071 8.7838 5.9383

JOB |

Energies

Energy Value Units
SCF Done: -825.391959387 Eh
Zero-point correction 0.329742 Eh
Thermal correction to Energy 0.347764 Eh
Thermal correction to Enthalpy 0.348708 Eh
Thermal correction to Gibbs Free Energy 0.279663 Eh
Sum of electronic and zero-point Energies -825.062218 Eh
Sum of electronic and thermal Energies -825.044195 Eh
Sum of electronic and thermal Enthalpies -825.043251 Eh
Sum of electronic and thermal Free Energies -825.112297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4380 -0.0057 1.4044 1.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4250 -110.2997 -102.4296 10.7659 -9.0770 5.1876

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