GENERAL INFO

Title: 000031016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -748.076696717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2515 -2.9886 -1.0463 3.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7411 -85.0788 -97.6394 -2.7390 -6.1669 3.2956

JOB |

Energies

Energy Value Units
SCF Done: -748.076713648 Eh
Zero-point correction 0.291811 Eh
Thermal correction to Energy 0.310423 Eh
Thermal correction to Enthalpy 0.311367 Eh
Thermal correction to Gibbs Free Energy 0.244936 Eh
Sum of electronic and zero-point Energies -747.784903 Eh
Sum of electronic and thermal Energies -747.766291 Eh
Sum of electronic and thermal Enthalpies -747.765347 Eh
Sum of electronic and thermal Free Energies -747.831778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2093 3.0295 -0.9317 3.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5818 -84.8831 -98.1282 -2.6304 5.8282 -2.9431

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