GENERAL INFO

Title: 000115634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 4
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: -822.086345857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2245 1.6046 1.7294 3.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5328 -94.3324 -101.7657 7.7591 3.3761 1.9397

JOB |

Energies

Energy Value Units
SCF Done: -822.086337679 Eh
Zero-point correction 0.275945 Eh
Thermal correction to Energy 0.293824 Eh
Thermal correction to Enthalpy 0.294768 Eh
Thermal correction to Gibbs Free Energy 0.228254 Eh
Sum of electronic and zero-point Energies -821.810392 Eh
Sum of electronic and thermal Energies -821.792513 Eh
Sum of electronic and thermal Enthalpies -821.791569 Eh
Sum of electronic and thermal Free Energies -821.858083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3725 -2.7375 -1.6862 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6359 -92.1697 -101.8470 3.7261 -2.5655 3.3350

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