GENERAL INFO

Title: 000249791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.986648812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4946 -3.6197 2.1593 6.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8642 -93.8061 -92.5504 -15.5637 5.7243 3.7088

JOB |

Energies

Energy Value Units
SCF Done: -672.986612953 Eh
Zero-point correction 0.289412 Eh
Thermal correction to Energy 0.305906 Eh
Thermal correction to Enthalpy 0.306850 Eh
Thermal correction to Gibbs Free Energy 0.243565 Eh
Sum of electronic and zero-point Energies -672.697201 Eh
Sum of electronic and thermal Energies -672.680707 Eh
Sum of electronic and thermal Enthalpies -672.679763 Eh
Sum of electronic and thermal Free Energies -672.743048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4467 3.7815 -1.9725 6.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8215 -94.7783 -91.7640 16.2281 -4.6562 3.1346

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