GENERAL INFO

Title: 000209159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -746.945424498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7215 -2.0610 3.2876 5.3764

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7089 -90.5423 -97.7618 4.2837 0.1045 0.3155

JOB |

Energies

Energy Value Units
SCF Done: -746.945418379 Eh
Zero-point correction 0.271187 Eh
Thermal correction to Energy 0.287768 Eh
Thermal correction to Enthalpy 0.288713 Eh
Thermal correction to Gibbs Free Energy 0.227174 Eh
Sum of electronic and zero-point Energies -746.674231 Eh
Sum of electronic and thermal Energies -746.657650 Eh
Sum of electronic and thermal Enthalpies -746.656706 Eh
Sum of electronic and thermal Free Energies -746.718244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2841 2.1749 2.4130 5.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3055 -92.3046 -98.0775 3.4359 -3.0600 -2.4503

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