GENERAL INFO

Title: 000289607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO2
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: -633.771622405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5221 0.3716 1.5235 2.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4598 -76.8662 -89.3553 -5.6308 13.8445 -6.3418

JOB |

Energies

Energy Value Units
SCF Done: -633.771570495 Eh
Zero-point correction 0.266286 Eh
Thermal correction to Energy 0.279267 Eh
Thermal correction to Enthalpy 0.280211 Eh
Thermal correction to Gibbs Free Energy 0.227212 Eh
Sum of electronic and zero-point Energies -633.505284 Eh
Sum of electronic and thermal Energies -633.492303 Eh
Sum of electronic and thermal Enthalpies -633.491359 Eh
Sum of electronic and thermal Free Energies -633.544359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4899 0.7633 1.4278 2.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1169 -79.0594 -89.5286 -7.0276 14.9959 -4.9861

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