GENERAL INFO

Title: 000052808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33727
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: -746.931718986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7706 0.9598 -1.1063 5.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8231 -85.1997 -97.2068 -4.2088 -18.6314 -1.6576

JOB |

Energies

Energy Value Units
SCF Done: -746.931797161 Eh
Zero-point correction 0.271124 Eh
Thermal correction to Energy 0.288441 Eh
Thermal correction to Enthalpy 0.289385 Eh
Thermal correction to Gibbs Free Energy 0.224862 Eh
Sum of electronic and zero-point Energies -746.660673 Eh
Sum of electronic and thermal Energies -746.643357 Eh
Sum of electronic and thermal Enthalpies -746.642412 Eh
Sum of electronic and thermal Free Energies -746.706936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6211 -1.6908 -0.9934 5.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9402 -85.8016 -97.5928 -5.3735 19.1446 3.0117

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