GENERAL INFO

Title: 000020911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -785.023713794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7018 -1.2330 1.2039 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6797 -92.5746 -105.2392 -1.4163 6.9987 -0.2394

JOB |

Energies

Energy Value Units
SCF Done: -785.023704935 Eh
Zero-point correction 0.276074 Eh
Thermal correction to Energy 0.293916 Eh
Thermal correction to Enthalpy 0.294860 Eh
Thermal correction to Gibbs Free Energy 0.229779 Eh
Sum of electronic and zero-point Energies -784.747631 Eh
Sum of electronic and thermal Energies -784.729789 Eh
Sum of electronic and thermal Enthalpies -784.728845 Eh
Sum of electronic and thermal Free Energies -784.793926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 1.2891 -1.2570 1.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5041 -92.6314 -105.3058 -1.7377 -6.4873 0.4437

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