GENERAL INFO

Title: 000017956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15802
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: -746.878566409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8700 -1.2906 0.5916 1.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6107 -86.7751 -96.6703 7.8373 -0.0799 0.0950

JOB |

Energies

Energy Value Units
SCF Done: -746.878550996 Eh
Zero-point correction 0.272413 Eh
Thermal correction to Energy 0.288374 Eh
Thermal correction to Enthalpy 0.289318 Eh
Thermal correction to Gibbs Free Energy 0.227728 Eh
Sum of electronic and zero-point Energies -746.606138 Eh
Sum of electronic and thermal Energies -746.590177 Eh
Sum of electronic and thermal Enthalpies -746.589233 Eh
Sum of electronic and thermal Free Energies -746.650823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8613 -1.3395 0.4857 1.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7845 -87.0656 -96.5389 8.0272 0.5896 0.8951

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