GENERAL INFO

Title: 000046246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31392
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: -708.854244882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3961 -1.1658 -1.5406 3.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8783 -77.5061 -91.0866 -2.8247 -4.6571 -2.8612

JOB |

Energies

Energy Value Units
SCF Done: -708.854241818 Eh
Zero-point correction 0.265594 Eh
Thermal correction to Energy 0.281744 Eh
Thermal correction to Enthalpy 0.282688 Eh
Thermal correction to Gibbs Free Energy 0.223006 Eh
Sum of electronic and zero-point Energies -708.588648 Eh
Sum of electronic and thermal Energies -708.572498 Eh
Sum of electronic and thermal Enthalpies -708.571554 Eh
Sum of electronic and thermal Free Energies -708.631236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4148 1.0961 -1.5497 3.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2696 -77.7527 -90.6639 -3.1773 4.6369 3.2534

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