GENERAL INFO

Title: 000014931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -801.426406311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4792 3.0951 3.9376 12.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2977 -84.6990 -94.3728 7.8263 -9.3303 -1.9508

JOB |

Energies

Energy Value Units
SCF Done: -801.426413603 Eh
Zero-point correction 0.279441 Eh
Thermal correction to Energy 0.297047 Eh
Thermal correction to Enthalpy 0.297991 Eh
Thermal correction to Gibbs Free Energy 0.228950 Eh
Sum of electronic and zero-point Energies -801.146973 Eh
Sum of electronic and thermal Energies -801.129366 Eh
Sum of electronic and thermal Enthalpies -801.128422 Eh
Sum of electronic and thermal Free Energies -801.197463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1633 4.3669 -2.5702 13.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2755 -85.7995 -92.8061 -7.4876 -12.1915 4.6017

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