GENERAL INFO

Title: 000012881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.225425873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9679 -1.2696 -0.6407 2.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0574 -112.0025 -101.5777 6.6600 -6.6766 -1.8990

JOB |

Energies

Energy Value Units
SCF Done: -802.225415661 Eh
Zero-point correction 0.290596 Eh
Thermal correction to Energy 0.307159 Eh
Thermal correction to Enthalpy 0.308104 Eh
Thermal correction to Gibbs Free Energy 0.245847 Eh
Sum of electronic and zero-point Energies -801.934820 Eh
Sum of electronic and thermal Energies -801.918256 Eh
Sum of electronic and thermal Enthalpies -801.917312 Eh
Sum of electronic and thermal Free Energies -801.979569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9099 1.3740 -0.5984 2.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7641 -110.9670 -101.1004 8.3498 6.9467 2.9222

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