GENERAL INFO

Title: 000057434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -710.075563571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5985 -0.4346 3.2284 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4133 -88.6741 -97.6223 -0.4009 3.6219 6.2731

JOB |

Energies

Energy Value Units
SCF Done: -710.075600561 Eh
Zero-point correction 0.287122 Eh
Thermal correction to Energy 0.303877 Eh
Thermal correction to Enthalpy 0.304822 Eh
Thermal correction to Gibbs Free Energy 0.242588 Eh
Sum of electronic and zero-point Energies -709.788479 Eh
Sum of electronic and thermal Energies -709.771723 Eh
Sum of electronic and thermal Enthalpies -709.770779 Eh
Sum of electronic and thermal Free Energies -709.833012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 -1.1980 3.0179 3.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2368 -91.9252 -94.4295 -1.3165 3.3576 7.4842

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