GENERAL INFO

Title: 000031201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20377
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: -708.890318410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0108 -2.8998 2.2620 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7760 -100.1483 -90.7440 -14.6382 -2.7849 -1.8764

JOB |

Energies

Energy Value Units
SCF Done: -708.890291984 Eh
Zero-point correction 0.263799 Eh
Thermal correction to Energy 0.280574 Eh
Thermal correction to Enthalpy 0.281518 Eh
Thermal correction to Gibbs Free Energy 0.218814 Eh
Sum of electronic and zero-point Energies -708.626492 Eh
Sum of electronic and thermal Energies -708.609718 Eh
Sum of electronic and thermal Enthalpies -708.608774 Eh
Sum of electronic and thermal Free Energies -708.671478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0967 -2.1310 2.8484 6.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2058 -99.9603 -90.6367 -16.1143 1.2342 0.7089

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