GENERAL INFO

Title: 000151954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -708.828496770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3257 1.0643 -0.2817 1.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4524 -72.1295 -93.6564 9.6192 11.6311 -6.0415

JOB |

Energies

Energy Value Units
SCF Done: -708.828500594 Eh
Zero-point correction 0.264969 Eh
Thermal correction to Energy 0.282023 Eh
Thermal correction to Enthalpy 0.282967 Eh
Thermal correction to Gibbs Free Energy 0.220118 Eh
Sum of electronic and zero-point Energies -708.563531 Eh
Sum of electronic and thermal Energies -708.546478 Eh
Sum of electronic and thermal Enthalpies -708.545533 Eh
Sum of electronic and thermal Free Energies -708.608383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3000 -1.0830 -0.2369 1.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0376 -71.2890 -94.7730 8.6986 -11.9875 5.1445

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