GENERAL INFO

Title: 000248599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O3
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: -799.838861635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6008 3.7982 2.7409 7.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9802 -99.8869 -105.7651 -10.5032 -8.1790 0.1437

JOB |

Energies

Energy Value Units
SCF Done: -799.838863130 Eh
Zero-point correction 0.242621 Eh
Thermal correction to Energy 0.259820 Eh
Thermal correction to Enthalpy 0.260764 Eh
Thermal correction to Gibbs Free Energy 0.195730 Eh
Sum of electronic and zero-point Energies -799.596242 Eh
Sum of electronic and thermal Energies -799.579043 Eh
Sum of electronic and thermal Enthalpies -799.578099 Eh
Sum of electronic and thermal Free Energies -799.643133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5020 -4.7945 0.1838 7.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0322 -100.9363 -104.1506 -12.3702 1.6937 2.1565

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