GENERAL INFO

Title: 000005808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2508
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: -708.871154879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2878 -0.0929 2.5245 2.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4246 -89.6402 -82.7660 -1.7169 12.0658 1.5400

JOB |

Energies

Energy Value Units
SCF Done: -708.871156188 Eh
Zero-point correction 0.264420 Eh
Thermal correction to Energy 0.280960 Eh
Thermal correction to Enthalpy 0.281904 Eh
Thermal correction to Gibbs Free Energy 0.219257 Eh
Sum of electronic and zero-point Energies -708.606736 Eh
Sum of electronic and thermal Energies -708.590196 Eh
Sum of electronic and thermal Enthalpies -708.589252 Eh
Sum of electronic and thermal Free Energies -708.651899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2839 1.6215 -1.9378 2.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3635 -84.9582 -87.4537 -6.9137 10.3881 -3.6194

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